Showing 1–50 of 266 results for author: Song, H

Tensor complex renormalization with generalized symmetry and topological bootstrap

Authors: Dong-Yu Bao, Gong Cheng, Hong-Hao Song, Zheng-Cheng Gu

Abstract: Recent progress in generalized symmetry and topological holography has shown that, in conformal field theory (CFT), topological data from one dimensional higher can play a key role in determining local dynamics. Based on this insight, a fixed-point (FP) tensor complex (TC) for CFT has recently been constructed. In this work, we develop a TC renormalization (TCR) algorithm adapted to this CFT-based… ▽ More Recent progress in generalized symmetry and topological holography has shown that, in conformal field theory (CFT), topological data from one dimensional higher can play a key role in determining local dynamics. Based on this insight, a fixed-point (FP) tensor complex (TC) for CFT has recently been constructed. In this work, we develop a TC renormalization (TCR) algorithm adapted to this CFT-based structure, forming a renormalization-group (RG) framework with generalized symmetry. We show that the full FP tensor can emerge from the RG flow starting with only the three-point function of the primary fields. Remarkably, even when starting solely from topological data, the RG process can still reconstruct the full FP tensor--a method we call as topological bootstrap. This approach deepens the connection between the topological and dynamical aspects of CFT and suggests pathways toward a fully algebraic description of gapless quantum states, with potential extensions to higher dimensions. △ Less

Submitted 27 November, 2025; originally announced November 2025.

Comments: 27 pages, 28 figures

Appraising the absolute limits of nanotubes and nanospheres to preserve high-pressure materials

Authors: Yin L. Xu, Guang F. Yang, Yi Sun, Hong X. Song, Yu S. Huang, Hao Wang, Xiao Z. Yan, Hua Y. Geng

Abstract: Matter under high pressure often exhibits attractive properties, which, unfortunately, are typically irretrievable when released to ambient conditions. Intuitively, nanostructure engineering might provide a promising route to contain high-pressure phase of materials because of the exceptional mechanical strength at nanoscale. However, there is no available theoretical model that can analyze this p… ▽ More Matter under high pressure often exhibits attractive properties, which, unfortunately, are typically irretrievable when released to ambient conditions. Intuitively, nanostructure engineering might provide a promising route to contain high-pressure phase of materials because of the exceptional mechanical strength at nanoscale. However, there is no available theoretical model that can analyze this possibility, not to mention to quantitatively evaluate the pressure-bearing capability of nano-cavities. Here, a physical model is proposed to appraise the absolute theoretical limit of various nanotubes/nanospheres to preserve high-pressure materials to ambient conditions. By incorporating with first-principles calculations, we screen and select four types of representative nanomaterials: graphene, hexagonal boron nitride (h-BN), biphenylene, and γ-graphyne, and perform systematic investigations. The results indicate that nanotube/nanosphere of graphene exhibits the best pressure-bearing capability, followed by h-BN, biphenylene and γ-graphyne. Our model reveals that the structure with the largest average binding energy per bond and the highest density of bonds will have the highest absolute limit to contain pressure materials, while electron/hole doping and interlayer interactions have minor effects. Our finding suggests that one can utilize nanotube/nanosphere with multiple layers to retrieve compressed material with higher pressures. For example, a single layer graphene sphere can retrieve compressed LaH10 with a volume size of 26 nm3 that corresponding to a pressure of 170 GPa and with a near room temperature superconductor transition of Tc=250 K. Similarly, in order to retrieve the metastable atomic hydrogen or molecular metallic hydrogen at about 250 GPa, it requires only three layers of a nanosphere to contain a volume size of 173 nm^3. △ Less

Submitted 21 November, 2025; originally announced November 2025.

Comments: 34 pages, 9 figures, with supplementary material

Journal ref: ACS Appl. Mater. Interfaces 17, 60985-60996 (2025)

Hyperbolic Dispersion and Low-Frequency Plasmons in Electrides

Authors: Qi-Dong Hao, Hao Wang, Hong-Xing Song, Xiang-Rong Chen, Hua Y. Geng

Abstract: Natural hyperbolic materials have attracted significant interest in the field of photonics due to their unique optical properties. Based on the initial successful explorations on layered crystalline materials, hyperbolic dispersion was associated with extreme structural anisotropy, despite the rarity of natural materials exhibiting this property. Here we show that non cubic electrides are generall… ▽ More Natural hyperbolic materials have attracted significant interest in the field of photonics due to their unique optical properties. Based on the initial successful explorations on layered crystalline materials, hyperbolic dispersion was associated with extreme structural anisotropy, despite the rarity of natural materials exhibiting this property. Here we show that non cubic electrides are generally promising natural hyperbolic materials owing to charge localization in interstitial sites. This includes elemental and binary electrides, as well as some two-dimensional materials that show prominent in-plane hyperbolic dispersion. They exhibit low plasma frequencies and a broad hyperbolic window spanning the infrared to the ultraviolet. In semiconductor electrides, anisotropic interband transitions provide an additional mechanism for hyperbolic behaviour. These findings remove the previously held prerequisite of structural anisotropy for natural hyperbolic materials, and open up new opportunities, which might change the current strategy for searching and design photonic materials. △ Less

Submitted 21 November, 2025; originally announced November 2025.

Comments: 32 pages, 6 figures, with supplementary information

Journal ref: Communications Physics 8, 384 ( 2025)

Ligand Engineering for Precise Control of Strongly-Confined CsPbI3 Nanoplatelet Superlattices for Efficient Light-Emitting Diodes

Authors: Jongbeom Kim, Woo Hyeon Jeong, Junzhi Ye, Allison Nicole Arber, Vikram, Donghan Kim, Yi-Teng Huang, Yixin Wang, Dongeun Kim, Dongryeol Lee, Chia-Yu Chang, Xinyu Shen, Sung Yong Bae, Ashish Gaurav, Akshay Rao, Henry J. Snaith, M. Saiful Islam, Bo Ram Lee, Myoung Hoon Song, Robert L. Z. Hoye

Abstract: Strongly-confined perovskite nanoplatelets (PeNPLs) offer promising opportunities for photonics and optoelectronics due to their narrowband emission, control over the transition dipole moment, and potential for polarized light emission. However, achieving uniform PeNPLs and effective surface passivation major challenges, especially for red-emitting iodide-based compounds. Here, we address these ch… ▽ More Strongly-confined perovskite nanoplatelets (PeNPLs) offer promising opportunities for photonics and optoelectronics due to their narrowband emission, control over the transition dipole moment, and potential for polarized light emission. However, achieving uniform PeNPLs and effective surface passivation major challenges, especially for red-emitting iodide-based compounds. Here, we address these challenges with an ancillary ligand engineering strategy. Combining experimental and ab-initio modelling techniques, we demonstrate that ligands possessing an optimal backbone with strong surface binding and Pb-coordination not only passivate defects, but also improve thickness uniformity. The PeNPLs self-assemble into superlattices a single emission peak, indicative of uniform monolayer formation and orientation-dependent optical properties. Uniform-monolayer PeNPLs obtained with benzylphosphonic acid (BPAc) self-assemble into well-ordered superlattices with orientation-dependent optical properties. Face-down PeNPL thin films fabricated with solvent engineering exhibit Lambertian-like emission suitable for light-emitting devices, while edge-up oriented films exhibit linearly polarized emission. When integrated into light-emitting diodes, our PeNPL devices achieve a external quantum efficiency of 13.1%, the highest reported for strongly-confined PeNPL-based devices. Taken together, these results establish ancillary ligand-induced synthesis of uniform-monolayer PeNPLs as a decisive route to robust orientation control, positioning it as the central principle for advancing next-generation photonic and display technologies. △ Less

Submitted 14 November, 2025; originally announced November 2025.

Comments: 23 pages, 4 figures

Machine learning-driven elasticity prediction in advanced inorganic materials via convolutional neural networks

Authors: Yujie Liu, Zhenyu Wang, Hang Lei, Guoyu Zhang, Jiawei Xian, Zhibin Gao, Jun Sun, Haifeng Song, Xiangdong Ding

Abstract: Inorganic crystal materials have broad application potential due to excellent physical and chemical properties, with elastic properties (shear modulus, bulk modulus) crucial for predicting materials' electrical conductivity, thermal conductivity and mechanical properties. Traditional experimental measurement suffers from high cost and low efficiency, while theoretical simulation and graph neural n… ▽ More Inorganic crystal materials have broad application potential due to excellent physical and chemical properties, with elastic properties (shear modulus, bulk modulus) crucial for predicting materials' electrical conductivity, thermal conductivity and mechanical properties. Traditional experimental measurement suffers from high cost and low efficiency, while theoretical simulation and graph neural network-based machine learning methods--especially crystal graph convolutional neural networks (CGCNNs)--have become effective alternatives, achieving remarkable results in predicting material elastic properties. This study trained two CGCNN models using shear modulus and bulk modulus data of 10987 materials from the Matbench v0.1 dataset, which exhibit high accuracy (mean absolute error <13, coefficient of determination R-squared close to 1) and good generalization ability. Materials were screened to retain those with band gaps between 0.1-3.0 eV and exclude radioactive element-containing compounds. The final predicted dataset comprises two parts: 54359 crystal structures from the Materials Project database and 26305 crystal structures discovered by Merchant et al. (2023 Nature 624 80). Ultimately, this study completed the prediction of shear modulus and bulk modulus for 80664 inorganic crystals. This work enriches existing material elastic data resources and provides robust support for material design, with all data openly available at https://doi.org/10.57760/sciencedb.j00213.00104. △ Less

Submitted 6 November, 2025; originally announced November 2025.

Comments: 21 pages, 7 figures,All the data presented in this paper are openly available at https://doi.org/10.57760/sciencedb.j00213.00104.Published in Acta Physica Sinica

Symmetry-enriched topological order and quasi-fractonic behavior in $\mathbb{Z}_N$ stabilizer codes

Authors: Siyu He, Hao Song

Abstract: We study a broad class of qudit stabilizer codes, termed $\mathbb{Z}_N$ bivariate-bicycle (BB) codes, arising either as two-dimensional realizations of modulated gauge theories or as $\mathbb{Z}_N$ generalizations of binary BB codes. Our central finding, derived from the polynomial representation, is that the essential topological properties of these $\mathbb{Z}_N$ codes can be determined by the p… ▽ More We study a broad class of qudit stabilizer codes, termed $\mathbb{Z}_N$ bivariate-bicycle (BB) codes, arising either as two-dimensional realizations of modulated gauge theories or as $\mathbb{Z}_N$ generalizations of binary BB codes. Our central finding, derived from the polynomial representation, is that the essential topological properties of these $\mathbb{Z}_N$ codes can be determined by the properties of their $\mathbb{Z}_p$ counterparts, where $p$ are the prime factors of $N$, even when $N$ contains prime powers ($N = \prod_i p_i^{k_i}$). This result yields a significant simplification by leveraging the well-studied framework of codes with prime qudit dimensions. In particular, this insight directly enables the generalization of the algebraic-geometric methods (e.g., the Bernstein-Khovanskii-Kushnirenko theorem) to determine anyon fusion rules in the general qudit situation. Moreover, we analyze the model's symmetry-enriched topological order (SET) to reveal a quasi-fractonic behavior, resolving the anyon mobility puzzle in this class of models. We also present a computational algebraic method using Gröbner bases over the ring of integers to efficiently calculate the topological order and its SET properties. △ Less

Submitted 6 November, 2025; originally announced November 2025.

Comments: 21 pages, 7 figures

Phenomenological Noise Models and Optimal Thresholds of the 3D Toric Code

Authors: Ji-Ze Xu, Yin Zhong, Miguel A. Martin-Delgado, Hao Song, Ke Liu

Abstract: Three-dimensional (3D) topological codes offer the advantage of supporting fault-tolerant implementations of non-Clifford gates, yet their performance against realistic noise remains largely unexplored. In this work, we focus on the paradigmatic 3D toric code and investigate its fault-tolerance thresholds in the presence of both Pauli and measurement errors. Two randomly coupled lattice gauge mode… ▽ More Three-dimensional (3D) topological codes offer the advantage of supporting fault-tolerant implementations of non-Clifford gates, yet their performance against realistic noise remains largely unexplored. In this work, we focus on the paradigmatic 3D toric code and investigate its fault-tolerance thresholds in the presence of both Pauli and measurement errors. Two randomly coupled lattice gauge models that describe the code's correctability are derived, including a random 2-form $\mathbb{Z}_2$ gauge theory. By exploiting a generalized duality technique, we show that the 3D toric code exhibits optimal thresholds of $p^{X,M}_{th} \approx 11\%$ and $p^{Z,M}_{th} \approx 2\%$ against bit-flip and phase-flip errors, respectively. These threshold values show modest reductions compared to the case of perfect measurements, establishing the robustness of the 3D toric code against measurement errors. Our results constitute a substantial advance towards assessing the practical performance of 3D topological codes. This contribution is timely and in high demand, as rapid hardware advancements are bringing complex codes into experimental reach. Moreover, our work highlights the interdisciplinary nature of fault-tolerant quantum computation and holds significant interest for quantum information science, high-energy physics, and condensed matter physics. △ Less

Submitted 29 October, 2025; v1 submitted 23 October, 2025; originally announced October 2025.

Comments: 25+10 pages, 6+2 figures; welcome for comments

Emergent Symmetry and Phase Transitions on the Domain Wall of $\mathbb{Z}_{2}$ Topological Orders

Authors: Hong-Hao Song, Chen Peng, Rui-Zhen Huang, Long Zhang

Abstract: The one-dimensional (1D) domain wall of 2D $\mathbb{Z}_{2}$ topological orders is studied theoretically. The Ising domain wall model is shown to have an emergent SU(2)$_{1}$ conformal symmetry because of a hidden nonsymmorphic octahedral symmetry. While a weak magnetic field is an irrelevant perturbation to the bulk topological orders, it induces a domain wall transition from the Tomonaga-Luttinge… ▽ More The one-dimensional (1D) domain wall of 2D $\mathbb{Z}_{2}$ topological orders is studied theoretically. The Ising domain wall model is shown to have an emergent SU(2)$_{1}$ conformal symmetry because of a hidden nonsymmorphic octahedral symmetry. While a weak magnetic field is an irrelevant perturbation to the bulk topological orders, it induces a domain wall transition from the Tomonaga-Luttinger liquid to a ferromagnetic order, which spontaneously breaks the anomalous $\mathbb{Z}_{2}$ symmetry and the time-reversal symmetry on the domain wall. Moreover, the gapless domain wall state also realizes a 1D topological quantum critical point between a $\mathbb{Z}_{2}^{T}$-symmetry-protected topological phase and a trivial phase, thus demonstrating the holographic construction of topological transitions. △ Less

Submitted 16 July, 2025; originally announced July 2025.

Comments: Main text: 5.5 pages, 4 figures; Appendices: 8.5 pages, 4 figures

Multi-gap and high-Tc superconductivity in metal-atom-free borocarbides: Effects of dimensional confinement and strain engineering

Authors: Hao-Dong Liu, Wei-Yi Zhang, Zhen-Guo Fu, Bao-Tian Wang, Hong-Yan Lu, Hua-Jie Song, Ning Hao, Ping Zhang

Abstract: Pure borocarbides suffer from limited superconducting potential due to intrinsic structural instability, requiring transition/alkali metals as dual-functional stabilizers and dopants. Here, by combining high-throughput screening with anisotropic Migdal-Eliashberg (aME) theory, we identify dynamically stable borocarbides where high-Tc superconductivity predominately originates from E symmetry-selec… ▽ More Pure borocarbides suffer from limited superconducting potential due to intrinsic structural instability, requiring transition/alkali metals as dual-functional stabilizers and dopants. Here, by combining high-throughput screening with anisotropic Migdal-Eliashberg (aME) theory, we identify dynamically stable borocarbides where high-Tc superconductivity predominately originates from E symmetry-selective electron-phonon coupling (EPC). The six distinct superconducting gaps emerge from a staircase distribution or uncoupling of EPC strength across each Fermi surface (FS) sheet, constituting a metal-free system with such high gap multiplicity. Crucially, dimensional reduction from bulk to surface strengthens E-symmetry EPC and enhances Tc from 32 K (3D bulk) to 75 K (2D surface), a result that highlights structural confinement as a key design strategy for observing high Tc. External strain further optimizes the competition between EPC strength and characteristic phonon frequency to achieve Tc > 90 K. This work reveals a systematic correlation between structural dimensionality and gap multiplicity and establishes borocarbide as a tunable platform to engineer both high-Tc and multi-gap superconductivity. △ Less

Submitted 4 July, 2025; originally announced July 2025.

Accelerating Two-Dimensional Materials Research via a Universal Interatomic Potential and Large Language Model Agent

Authors: Haidi Wang, Yufan Yao, Haonan Song, Xiaofeng Liu, Zhao Chen, Weiwei Chen, Weiduo Zhu, Zhongjun Li, Jinlong Yang

Abstract: Accurate interatomic potentials (IAPs) are essential for modeling the potential energy surfaces (PES) that govern atomic interactions in materials. However, most existing IAPs are developed for bulk materials and struggle to accurately and efficiently capture the diverse chemical environment of two-dimensional (2D) materials. This limitation poses a significant barrier to the large-scale design an… ▽ More Accurate interatomic potentials (IAPs) are essential for modeling the potential energy surfaces (PES) that govern atomic interactions in materials. However, most existing IAPs are developed for bulk materials and struggle to accurately and efficiently capture the diverse chemical environment of two-dimensional (2D) materials. This limitation poses a significant barrier to the large-scale design and simulation of emerging 2D systems. To address this challenge, we present a universal interatomic potential tailored for 2D materials. Our model is trained on a dataset comprising 327,062 structure-energy-force-stress mappings derived from 20,114 2D materials, spanning 89 chemical elements. The results show high predictive accuracy, with mean absolute errors of 6 meV/atom for energies, 80 meV/Åfor atomic forces, and 0.067 GPa for stress tensors. It demonstrates broad applicability across a range of atomistic tasks, including structural relaxation, lattice dynamics, molecular dynamics, material discovery, and so on. To further enhance usability and accessibility, we introduce an intelligent agent powered by a large language model (LLM), enabling natural language interaction for 2D materials property simulations. Our work provides not only a precise and universal IAP for 2D systems, but also an intelligent, user-friendly platform that enables high-throughput screening, property prediction, and theoretical exploration, thereby accelerating advances in 2D materials research. △ Less

Submitted 15 October, 2025; v1 submitted 8 June, 2025; originally announced June 2025.

Importance of pressure-dependent electronic interactions and magnetic order on pressure-driven insulator-metal transitions in MnO and NiO

Authors: Bei-Lei Liu, Yue-Chao Wang, Yuan-Ji Xu, Xingyu Gao, Hai-Feng Liu, Hai-Feng Song

Abstract: The pressure-driven insulator-metal transition is a crucial topic in condensed matter physics. However, even for the prototypical strongly correlated system, NiO, the critical pressure for transition remains debated. In this work, we evaluated the electronic interactions over a wide range of pressures based on our developed doubly-screened Coulomb correction method and investigated the effects of… ▽ More The pressure-driven insulator-metal transition is a crucial topic in condensed matter physics. However, even for the prototypical strongly correlated system, NiO, the critical pressure for transition remains debated. In this work, we evaluated the electronic interactions over a wide range of pressures based on our developed doubly-screened Coulomb correction method and investigated the effects of pressure-dependent electronic interactions and their interplay with magnetic order on the transition. As a validation of the method, we also performed calculations on MnO. The results show that the hybrid functional combined with pressure-dependent screening parameters reasonably describes the insulator-metal transition in MnO. The insulating band gap of antiferromagnetic (AFM) NiO also match well with experiments in both trend and value, which is better than the method using fixed parameters. Further calculations considering magnetic order indicate that as the electronic interactions weaken under pressure, the AFM state of NiO will no longer be stable, a phenomenon that was not observed in previous works. In addition, the results show that, compared with DFT+$U$ within the on-site Coulomb correction framework, the hybrid functional provides a more accurate description of the properties of MnO and NiO at high pressures, highlighting the key role of non-local effects. Our work provides a possible explanation for the long-standing discrepancies in NiO and offers guidance for the development of first-principles methods for correlated electron systems under pressure. △ Less

Submitted 29 May, 2025; originally announced May 2025.

Comments: 10 pages, 9 figures

Enhanced Stability and Linearly Polarized Emission from CsPbI$_3$ Perovskite Nanoplatelets through A-site Cation Engineering

Authors: Woo Hyeon Jeong, Junzhi Ye, Jongbeom Kim, Rui Xu, Xinyu Shen, Chia-Yu Chang, Eilidh L. Quinn, Myoung Hoon Song, Peter Nellist, Henry J. Snaith, Yunwei Zhang, Bo Ram Lee, Robert L. Z. Hoye

Abstract: The anisotropy of perovskite nanoplatelets (PeNPLs) opens up many opportunities in optoelectronics, including enabling the emission of linearly polarized light. But the limited stability of PeNPLs is a pressing challenge, especially for red-emitting CsPbI$_3$. Herein, we address this limitation by alloying FA into the perovskite cuboctahedral site. Unlike Cs/FA alloying in bulk thin films or nonco… ▽ More The anisotropy of perovskite nanoplatelets (PeNPLs) opens up many opportunities in optoelectronics, including enabling the emission of linearly polarized light. But the limited stability of PeNPLs is a pressing challenge, especially for red-emitting CsPbI$_3$. Herein, we address this limitation by alloying FA into the perovskite cuboctahedral site. Unlike Cs/FA alloying in bulk thin films or nonconfined nanocubes, FA incorporation in nanoplatelets requires meticulous control over the reaction conditions, given that nanoplatelets are obtained in kinetically-driven growth regimes instead of thermodynamically-driven conditions. Through in-situ photoluminescence (PL) measurements, we find that excess FA leads to uncontrolled growth, where phase-impurities and nanoplatelets of multiple thicknesses co-exist. Restricting the FA content to up to 25% Cs substitution enables monodisperse PeNPLs, and increases the PL quantum yield (from 53% to 61%), exciton lifetime (from 18 ns to 27 ns), and stability in ambient air (from ~2 days to >7 days) compared to CsPbI$_3$. This arises due to hydrogen bonding between FA and the oleate and oleylammonium ligands, anchoring them to the surface to improve optoelectronic properties and stability. The reduction in non-radiative recombination, improvement in the nanoplatelet aspect ratio, and higher ligand density lead to FA-containing PeNPLs more effectively forming edge-up superlattices, enhancing the PL degree of linear polarization from 5.1% (CsPbI$_3$) to 9.4% (Cs$_{0.75}$FA$_{0.25}$PbI$_3$). These fundamental insights show how the stability limitations of PeNPLs could be addressed, and these materials grown more precisely to improve their performance as polarized light emitters, critical for utilizing them in next-generation display, bioimaging and communications applications. △ Less

Submitted 28 May, 2025; originally announced May 2025.

Comments: 19 pages, 5 figures

Gate modulation and interface engineering on Coulomb blockade in open superconducting islands

Authors: Huading Song, Dong Pan, Runan Shang, Zhaoyu Wang, Ke He, Jianhua Zhao, Hao Zhang

Abstract: Mesoscopic Coulomb blockade (MCB) is recognized as a phase-coherent variant of the conventional Coulomb blockade that arises in systems with open contacts. In open quantum dots, MCB is enhanced by a decrease in background conductance. This occurs because the reduction in coupling strength between the quantum dot and the outer reservoir renders the system more closed, thereby facilitating the emerg… ▽ More Mesoscopic Coulomb blockade (MCB) is recognized as a phase-coherent variant of the conventional Coulomb blockade that arises in systems with open contacts. In open quantum dots, MCB is enhanced by a decrease in background conductance. This occurs because the reduction in coupling strength between the quantum dot and the outer reservoir renders the system more closed, thereby facilitating the emergence of conventional Coulomb blockade. In this work, we demonstrate that the MCB in open superconducting islands exhibits an different correlation with coupling strength compared to open quantum dots. Specifically, a decrease in background conductance may result in a weakening of the MCB. This observation indicates that the MCB in superconducting islands originates from the presence of superconducting-normal interfaces. △ Less

Submitted 12 May, 2025; originally announced May 2025.

ProME: An Integrated Computational Platform for Material Properties at Extremes and Its Application in Multicomponent Alloy Design

Authors: Xingyu Gao, William Yi Wang, Xin Chen, Xiaoyu Chong, Jiawei Xian, Fuyang Tian, Lifang Wang, Huajie Chen, Yu Liu, Houbing Huang, HaiFeng Song

Abstract: We have built an integrated computational platform for material properties at extreme conditions, ProME (Professional Materials at Extremes) v1.0, which enables integrated calculations for multicomponent alloys, covering high temperatures up to tens of thousands of Kelvin, high pressures up to millions of atmospheres, and high strain rates up to millions per second. A series of software packages h… ▽ More We have built an integrated computational platform for material properties at extreme conditions, ProME (Professional Materials at Extremes) v1.0, which enables integrated calculations for multicomponent alloys, covering high temperatures up to tens of thousands of Kelvin, high pressures up to millions of atmospheres, and high strain rates up to millions per second. A series of software packages have been developed and integrated into ProME v1.0, including ABC (AI-Based Crystal search) for crystal structure search under pressure, SAE (Similar Atomic Environment) for disordered configuration modeling, MFP$^2$ (Multiphase Fast Previewer by Mean-Field Potential) for multiphase thermodynamic properties, HTEM (High-throughput Toolkit for Elasticity Modeling) for thermo-elastic properties, TREX (TRansport at Extremes) for electrical and thermal conductivity, Hippos (High plastic phase model software) for phase-field simulation of microstructure evolution under high strain rates, and AutoCalphad for modeling and optimization of phase diagrams with variable compositions. ProME v1.0 has been applied to design the composition of the quaternary alloys Platinum-Iridium-Aluminum-Chromium (Pt-Ir-Al-Cr) for engine nozzles of aerospace attitude-orbit control, achieving high-temperature strength comparable to the currently used Pt-Ir alloys but with significantly reduced costs for raw materials. ProME offers crucial support for advancing both fundamental scientific understanding and industrial innovation in materials research and development. △ Less

Submitted 9 May, 2025; originally announced May 2025.

Charged Vortex in Superconductor

Authors: Yoonbai Kim, SeungJun Jeon, Hanwool Song

Abstract: We find the charged spinless vortices in the effective field theory of a Schrödinger type complex scalar field of Cooper pair, a U(1) gauge field of electromagnetism, and a gapless neutral scalar field of acoustic phonon. We show that regular static vortex solutions are obtained only for the nonzero critical cubic Yukawa type coupling between neutral and complex scalar fields. Since the Coulombic… ▽ More We find the charged spinless vortices in the effective field theory of a Schrödinger type complex scalar field of Cooper pair, a U(1) gauge field of electromagnetism, and a gapless neutral scalar field of acoustic phonon. We show that regular static vortex solutions are obtained only for the nonzero critical cubic Yukawa type coupling between neutral and complex scalar fields. Since the Coulombic electric field is exactly cancelled by the phonon, the obtained charged vortices have finite energy. When the quartic self-interaction coupling of complex scalar field has the critical value, the BPS (Bogomolny-Prasad-Sommerfield) bound is saturated for multiple charged vortices of arbitrary separations and hence the borderline of type I and II superconductors is achieved in nonperturbative regime. △ Less

Submitted 7 May, 2025; originally announced May 2025.

Comments: 38 pages, 19 figures

Effective Field Theory of Superconductivity

Authors: Yoonbai Kim, SeungJun Jeon, Hanwool Song

Abstract: A field theory of a Schrödinger type complex scalar field of Cooper pair, a U(1) gauge field of electromagnetism, and a neutral scalar field of gapless acoustic phonon is proposed for superconductivity of s-waves. Presence of the gapless neutral scalar field is justified as low energy residual acoustic phonon degrees in the context of effective field theory. The critical coupling of quartic self-i… ▽ More A field theory of a Schrödinger type complex scalar field of Cooper pair, a U(1) gauge field of electromagnetism, and a neutral scalar field of gapless acoustic phonon is proposed for superconductivity of s-waves. Presence of the gapless neutral scalar field is justified as low energy residual acoustic phonon degrees in the context of effective field theory. The critical coupling of quartic self-interaction of complex scalar field is computed from a 1-loop level interaction balance between the repulsion mediated by massive degree of the U(1) gauge field and the attraction mediated by massive Higgs degree, in the static limit. The obtained net attraction or repulsion in perturbative regime matches the type I or II superconductivity, respectively. We find the new critical coupling of cubic Yukawa type interaction between the neutral and complex scalar fields from another tree level interaction balance between the Coulomb repulsion mediated by massless degree of the U(1) gauge field and the attraction mediated by the gapless neutral scalar field, in the static limit. Superconducting phase is realized at or in the vicinity of this critical coupling. A huge discrepancy between the propagation speeds of photon and phonon gives a plausible explanation on low critical temperatures in conventional superconductors. △ Less

Submitted 7 May, 2025; v1 submitted 6 May, 2025; originally announced May 2025.

Comments: 25 pages, 2 figures; a sentence is added in the end of section 5

Field Theory of Superconductor and Charged Vortex

Authors: Yoonbai Kim, SeungJun Jeon, Hanwool Song

Abstract: A Lagrangian of a Schrödinger type complex scalar field of Cooper pair, a U(1) gauge field of electromagnetism, and a neutral scalar field of acoustic phonon with constant background charge density is proposed for an effective field theory of conventional superconductivity. We find static charged vortex solutions of finite energy and, for the critical couplings of the quartic self-interaction coup… ▽ More A Lagrangian of a Schrödinger type complex scalar field of Cooper pair, a U(1) gauge field of electromagnetism, and a neutral scalar field of acoustic phonon with constant background charge density is proposed for an effective field theory of conventional superconductivity. We find static charged vortex solutions of finite energy and, for the critical couplings of the quartic self-interaction coupling of complex scalar field and the cubic Yukawa type coupling between neutral and complex scalar field, these charged vortices saturate the BPS (Bogomolny-Prasad-Sommerfield) bound, that guarantees the nonperturbative classification of type I and II superconductors. △ Less

Submitted 5 May, 2025; originally announced May 2025.

Comments: 8 pages, 2 figures

Entanglement of a nuclear spin qubit register in silicon photonics

Authors: Hanbin Song, Xueyue Zhang, Lukasz Komza, Niccolo Fiaschi, Yihuang Xiong, Yiyang Zhi, Scott Dhuey, Adam Schwartzberg, Thomas Schenkel, Geoffroy Hautier, Zi-Huai Zhang, Alp Sipahigil

Abstract: Color centers provide an optical interface to quantum registers based on electron and nuclear spin qubits in solids. The T center in silicon is an emerging spin-photon interface that combines telecom O-band optical transitions and an electron spin in a scalable photonics platform. In this work, we demonstrate the initialization, coherent control, and state readout of a three-qubit register based o… ▽ More Color centers provide an optical interface to quantum registers based on electron and nuclear spin qubits in solids. The T center in silicon is an emerging spin-photon interface that combines telecom O-band optical transitions and an electron spin in a scalable photonics platform. In this work, we demonstrate the initialization, coherent control, and state readout of a three-qubit register based on the electron spin of a T center coupled to a hydrogen and a silicon nuclear spin. The spin register exhibits spin echo coherence times of $0.41(2)$~ms for the electron spin, $112(12)$~ms for the hydrogen nuclear spin, and $67(7)$~ms for the silicon nuclear spin. We use nuclear-nuclear two-qubit gates to generate entanglement between the two nuclear spins with a fidelity of $F=0.77(3)$ and a coherence time of $T^*_2=2.60(8)$~ms. Our results show that a T center in silicon photonics can realize a multi-qubit register with an optical interface for quantum communication. △ Less

Submitted 11 December, 2025; v1 submitted 21 April, 2025; originally announced April 2025.

Comments: Nat. Nanotechnol. (2025)

Laser-induced spectral diffusion of T centers in silicon nanophotonic devices

Authors: Xueyue Zhang, Niccolo Fiaschi, Lukasz Komza, Hanbin Song, Thomas Schenkel, Alp Sipahigil

Abstract: Color centers in silicon are emerging as spin-photon interfaces operating at telecommunication wavelengths. The nanophotonic device integration of silicon color centers via ion implantation leads to significant optical linewidth broadening, which makes indistinguishable photon generation challenging. Here, we study the optical spectral diffusion of T centers in a silicon photonic crystal cavity. W… ▽ More Color centers in silicon are emerging as spin-photon interfaces operating at telecommunication wavelengths. The nanophotonic device integration of silicon color centers via ion implantation leads to significant optical linewidth broadening, which makes indistinguishable photon generation challenging. Here, we study the optical spectral diffusion of T centers in a silicon photonic crystal cavity. We investigate the linewidth broadening timescales and origins by measuring the temporal correlations of the resonance frequency under different conditions. Spectral hole burning measurements reveal no spectral broadening at short timescales from 102 ns to 725 ns. We probe broadening at longer timescales using a check pulse to herald the T center frequency and a probe pulse to measure frequency after a wait time. The optical resonance frequency is stable up to 3 ms in the dark. Laser pulses below the silicon band gap applied during the wait time leads to linewidth broadening. Our observations establish laser-induced processes as the dominant spectral diffusion mechanism for T centers in devices, and inform materials and feedback strategies for indistinguishable photon generation. △ Less

Submitted 9 November, 2025; v1 submitted 11 April, 2025; originally announced April 2025.

He-Mg compounds and helium-driven nonmetal transition in metallic magnesium

Authors: Y. S. Huang, H. X. Song, Q. D. Hao, X. L. Pan, D. Wang, H. Wang, Y. F. Wang, Y. Sun, Hua Y. Geng

Abstract: The polymorphism and mechanism of helium compounds is crucial for understanding the physical and chemical nature of He-bearing materials under pressures. Here, we predict two new types of He-bearing compounds, MgHe and MgnHe (n = 6, 8, 10, 15, 18), being formed above 750 GPa by unbiased ab initio structure search. An unexpected bandgap is opened up in MgHe at as low as around 200 GPa. This is the… ▽ More The polymorphism and mechanism of helium compounds is crucial for understanding the physical and chemical nature of He-bearing materials under pressures. Here, we predict two new types of He-bearing compounds, MgHe and MgnHe (n = 6, 8, 10, 15, 18), being formed above 750 GPa by unbiased ab initio structure search. An unexpected bandgap is opened up in MgHe at as low as around 200 GPa. This is the first case of noble gas driven metal-nonmetal transition in all elements. The same mechanism is demonstrated also being applicable to other metallic elements, and making beryllium transform into a non-metallic state, a triumph that is impossible otherwise. Furthermore, the stability of the simple cubic phase of Mg (Mg-sc) is greatly enhanced by mixing with He, which lowers the critical pressure of pure Mg-sc from about 1.1 TPa down to 750 GPa to form ordered substitutional alloying phase of MgnHe on a simple cubic lattice of Mg. This is the first report on Mg-based noble gas substitutional alloy, in sharp contrast to the conventional wisdom that He preferring interstitial sites. The observed striking influences of He demonstrate the rich physics and chemistry of He-bearing compounds under ultra-high pressures. △ Less

Submitted 31 March, 2025; originally announced March 2025.

Comments: 22 pages, 5 figures, with supporting materials

Journal ref: Phys. Rev. B 110, 214102 (2024)

Anyon Theory and Topological Frustration of High-Efficiency Quantum Low-Density Parity-Check Codes

Authors: Keyang Chen, Yuanting Liu, Yiming Zhang, Zijian Liang, Yu-An Chen, Ke Liu, Hao Song

Abstract: Quantum low-density parity-check (QLDPC) codes offer a promising path to low-overhead fault-tolerant quantum computation but lack systematic strategies for exploration. In this Letter, we establish a topological framework for studying the bivariate-bicycle codes, a prominent class of QLDPC codes tailored for real-world quantum hardware. Our framework enables the investigation of these codes throug… ▽ More Quantum low-density parity-check (QLDPC) codes offer a promising path to low-overhead fault-tolerant quantum computation but lack systematic strategies for exploration. In this Letter, we establish a topological framework for studying the bivariate-bicycle codes, a prominent class of QLDPC codes tailored for real-world quantum hardware. Our framework enables the investigation of these codes through universal properties of topological orders. In addition to efficient characterizations using Gröbner bases, we also introduce a novel algebraic-geometric approach based on the Bernstein--Khovanskii--Kushnirenko theorem. This approach allows us to analytically determine how the topological order varies with the generic choices of bivariate-bicycle codes under toric layouts. Novel phenomena are unveiled, including topological frustration, where ground-state degeneracy on a torus deviates from the total anyon number, and quasi-fractonic mobility, where anyon movement violates energy conservation. We demonstrate their intrinsic link to symmetry-enriched topological orders and derive an efficient method for generating finite-size codes. Furthermore, we extend the connection between anyons and logical operators using Koszul complex theory. Our Letter provides a rigorous theoretical basis for exploring the fault tolerance of QLDPC codes and deepens the interplay among topological order, quantum error correction, and advanced algebraic structures. △ Less

Submitted 20 August, 2025; v1 submitted 6 March, 2025; originally announced March 2025.

Comments: 8+16 pages, 4+1 figures, 0+9 tables. v2: published version

Journal ref: Phys. Rev. Lett. 135, 076603 (2025)

Generalized toric codes on twisted tori for quantum error correction

Authors: Zijian Liang, Ke Liu, Hao Song, Yu-An Chen

Abstract: The Kitaev toric code is widely considered one of the leading candidates for error correction in fault-tolerant quantum computation. However, direct methods to increase its logical dimensions, such as lattice surgery or introducing punctures, often incur prohibitive overheads. In this work, we introduce a ring-theoretic approach for efficiently analyzing topological CSS codes in two dimensions, en… ▽ More The Kitaev toric code is widely considered one of the leading candidates for error correction in fault-tolerant quantum computation. However, direct methods to increase its logical dimensions, such as lattice surgery or introducing punctures, often incur prohibitive overheads. In this work, we introduce a ring-theoretic approach for efficiently analyzing topological CSS codes in two dimensions, enabling the exploration of generalized toric codes with larger logical dimensions on twisted tori. Using Gröbner bases, we simplify stabilizer syndromes to efficiently identify anyon excitations and their geometric periodicities, even under twisted periodic boundary conditions. Since the properties of the codes are determined by the anyons, this approach allows us to directly compute the logical dimensions without constructing large parity-check matrices. Our approach provides a unified method for finding new quantum error-correcting codes and exhibiting their underlying topological orders via the Laurent polynomial ring. This framework naturally applies to bivariate bicycle codes. For example, we construct optimal weight-6 generalized toric codes on twisted tori with parameters $[[ n, k, d ]]$ for $n \leq 400$, yielding novel codes such as $[[120,8,12]]$, $[[186,10,14]]$, $[[210,10,16]]$, $[[248, 10, 18]]$, $[[254, 14, 16]]$, $[[294, 10, 20]]$, $[[310, 10, \leq 22]]$, and $[[340, 16, 18]]$. Moreover, we present a new realization of the $[[360, 12, \leq 24]]$ quantum code using the $(3,3)$-bivariate bicycle code on a twisted torus defined by the basis vectors $(0,30)$ and $(6,6)$, improving stabilizer locality relative to the previous construction. These results highlight the power of the topological order perspective in advancing the design and theoretical understanding of quantum low-density parity-check (LDPC) codes. △ Less

Submitted 18 June, 2025; v1 submitted 5 March, 2025; originally announced March 2025.

Comments: 14+9 pages, 4 figures; v3: typos fixed

Journal ref: PRX Quantum 6, 020357 (2025)

Hartree-Fock approximation for bosons with symmetry-adapted variational wave functions

Authors: B. R. Que, J. M. Zhang, H. F. Song, Y. Liu

Abstract: The Hartree-Fock approximation for bosons employs variational wave functions that are a combination of permanents. These are bosonic counterpart of the fermionic Slater determinants, but with the significant distinction that the single-particle orbitals used to construct a permanent can be arbitrary and do not need to be orthogonal to each other. Typically, the variational wave function may break… ▽ More The Hartree-Fock approximation for bosons employs variational wave functions that are a combination of permanents. These are bosonic counterpart of the fermionic Slater determinants, but with the significant distinction that the single-particle orbitals used to construct a permanent can be arbitrary and do not need to be orthogonal to each other. Typically, the variational wave function may break the symmetry of the Hamiltonian, resulting in qualitative and quantitative errors in physical observables. A straightforward method to restore symmetry is projection after variation, where we project the variational wave function onto the desired symmetry sector. However, a more effective strategy is variation after projection, which involves first creating a symmetry-adapted variational wave function and then optimizing its parameters. We have devised a scheme to realize this strategy and have tested it on various models with symmetry groups ranging from $\mathbb{Z}_2$, $\text{C}_L$, to $\text{D}_L$. In all the models and symmetry sectors studied, the variational wave function accurately estimates not only the energy of the lowest eigenstate but also the single-particle correlation function, as it approximate the target eigenstate very well on the wave function level. We have applied this method to study few-body bound states, superfluid fraction, and Yrast lines of some Bose-Hubbard models. This approach should be valuable for studying few-body or mesoscopic bosonic systems. △ Less

Submitted 21 February, 2025; originally announced February 2025.

Comments: 22 pages, 12 figures

Journal ref: Physica A 664, 130449 (2025)

The chemisorption thermodynamics of O$_2$ and H$_2$O on AFM UO$_2$ surfaces unraveled by DFT+U-D3 study

Authors: Yang Huang, Le Zhang, Hefei Ji, Zhipeng Zhang, Qili Zhang, Bo Sun, Haifeng Liu, Haifeng Song

Abstract: Unraveling the adsorption mechanism and thermodynamics of O$_2$ and H$_2$O on uranium dioxide surfaces is critical for the nuclear fuel storage and uranium corrosion. Based on the first-principles DFT+U-D3 calculations, we carefully test the effect of antiferromagnetic order arrangements on the thermodynamic stability of UO$_2$ surfaces and propose the 1k AFM surface computational model. The chemi… ▽ More Unraveling the adsorption mechanism and thermodynamics of O$_2$ and H$_2$O on uranium dioxide surfaces is critical for the nuclear fuel storage and uranium corrosion. Based on the first-principles DFT+U-D3 calculations, we carefully test the effect of antiferromagnetic order arrangements on the thermodynamic stability of UO$_2$ surfaces and propose the 1k AFM surface computational model. The chemisorption states of O$_2$ and H$_2$O on UO$_2$ (111) surface, suggested by previous experiments, are accurately calculated for the first time. The adsorption properties of O$_2$ and H$_2$O on UO$_2$(111) and (110) surfaces are discussed in detail to reveal the different interaction mechanisms. Combined with ab initio atomistic thermodynamics method, we systematically calculate the chemisorption phase diagram and isotherm of O$_2$ and H$_2$O on UO$_2$ surfaces. Due to the different intermolecular interactions, the monolayer and multilayer adsorption models are identified for O$_2$ and H$_2$O, respectively. This study has comprehensively revealed the different adsorption mechanisms of O$_2$ and H$_2$O on UO$_2$ surfaces, bridging the electronic structure calculations to the interpretation of experimental results and providing a solid foundation for future theoretical studies of uranium corrosion mechanism in humid air. △ Less

Submitted 11 February, 2025; originally announced February 2025.

Multiplexed color centers in a silicon photonic cavity array

Authors: Lukasz Komza, Xueyue Zhang, Hanbin Song, Yu-Lung Tang, Xin Wei, Alp Sipahigil

Abstract: Entanglement distribution is central to the modular scaling of quantum processors and establishing quantum networks. Color centers with telecom-band transitions and long spin coherence times are suitable candidates for long-distance entanglement distribution. However, high-bandwidth memory-enhanced quantum communication is limited by high-yield, scalable creation of efficient spin-photon interface… ▽ More Entanglement distribution is central to the modular scaling of quantum processors and establishing quantum networks. Color centers with telecom-band transitions and long spin coherence times are suitable candidates for long-distance entanglement distribution. However, high-bandwidth memory-enhanced quantum communication is limited by high-yield, scalable creation of efficient spin-photon interfaces. Here, we develop a silicon photonics platform consisting of arrays of bus-coupled cavities. The coupling to a common bus waveguide enables simultaneous access to individually addressable cavity-enhanced T center arrays. We demonstrate frequency-multiplexed operation of two T centers in separate photonic crystal cavities. In addition, we investigate the cavity enhancement of a T center through hybridized modes formed between physically distant cavities. Our results show that bus-coupled arrays of cavity-enhanced color centers could enable efficient on-chip and long-distance entanglement distribution. △ Less

Submitted 28 January, 2025; originally announced January 2025.

Simultaneous Superconducting and Topological Properties in Mg-Li Electrides at High Pressures

Authors: D. Wang, H. Song, Q. Hao, G. Yang, H. Wang, L. Zhang, Y. Chen, X. Chen, Hua Y. Geng

Abstract: Electrides as a unique class of emerging materials exhibit fascinating properties and hold important significance for understanding the matter under extreme conditions, which is characterized by valence electrons localized into the interstitial space as quasi-atoms (ISQs). In this work, using crystal structure prediction and first-principles calculations, we identified seven stable phases of Mg-Li… ▽ More Electrides as a unique class of emerging materials exhibit fascinating properties and hold important significance for understanding the matter under extreme conditions, which is characterized by valence electrons localized into the interstitial space as quasi-atoms (ISQs). In this work, using crystal structure prediction and first-principles calculations, we identified seven stable phases of Mg-Li that are electride with novel electronic properties under high pressure. Among them, MgLi10 is a semiconductor with a band gap of 0.22 eV; and Pm-3m MgLi is superconductor with a superconducting transition temperature of 22.8 K. The important role played by the localization degree of ISQ in the superconducting transition temperature of these electrides is revealed by systematic comparison of Mg-Li with other Li-rich electride superconductors. Furthermore, we proved that Pm-3m MgLi and Pnma MgLi also have distinct topological behavior with metallic surface states and the non-zero $Z_2$ invariant. The simultaneous coexistence of superconductivity, electronic band topology and electride property in the same structure of Pm-3m MgLi and Pnma MgLi demonstrates the feasibility of realizing multi-quantum phases in a single material, which will stimulate further research in these interdisciplinary fields. △ Less

Submitted 26 January, 2025; originally announced January 2025.

Comments: 38 pages, 7 figures, with Supporting Information

Journal ref: J. Phys. Chem. C 129, 689-698 (2025)

Effect of Impurity on Inhomogeneous Vacuum and Interacting Vortices

Authors: SeungJun Jeon, Yoonbai Kim, Hanwool Song

Abstract: We study the inhomogeneous abelian Higgs model with a magnetic impurity. The vacuum configuration of the symmetry-broken phase is not simply the constant Higgs vacuum but is a nontrivial function of spatial coordinates, satisfying the Euler-Lagrange equations. The vacuum of zero winding number has zero magnetic flux but its non-zero magnetic field depends on spatial coordinates. The corresponding… ▽ More We study the inhomogeneous abelian Higgs model with a magnetic impurity. The vacuum configuration of the symmetry-broken phase is not simply the constant Higgs vacuum but is a nontrivial function of spatial coordinates, satisfying the Euler-Lagrange equations. The vacuum of zero winding number has zero magnetic flux but its non-zero magnetic field depends on spatial coordinates. The corresponding vacuum energy is negative for weak coupling $(λ< 1)$, zero for critical BPS coupling $(λ= 1)$, and positive for strong coupling $(λ> 1)$ by an over-, exact-, and under-cancellation of the huge positive impurity energy. This distinct vacuum energies are consistent with classification of the type I and I$\!$I superconductivity in dirty conventional superconductors. Non-BPS vortex configurations are also obtained in the presence of inhomogeneity. Their rest energies favor energetically vortex-impurity composite in conventional type I$\!$I superconductivity, consistent with imperfect diamagnetism. The delta function limit of Gaussian type impurity suggests the formation of vortex-lattice composite which elucidates flux-pinning in the context of inhomogeneous field theory. △ Less

Submitted 5 January, 2025; originally announced January 2025.

Comments: 66 pages, 36 figures

Self-consistent pressure-dependent on-site Coulomb correction for zero-temperature equations of state of $f$-electron metals

Authors: Bei-Lei Liu, Yue-Chao Wang, Xing-Yu Gao, Hai-Feng Liu, Hai-Feng Song

Abstract: The $f$-electron materials have many unique properties under pressure, thus of great interest in high-pressure physics and related industrial fields. However, the $f$-electrons pose a substantial challenge to simulations since the electron correlation effects. In this work, we present a first-principles calculation scheme for the equations of state (EoS) of $f$-electron materials. The self-consist… ▽ More The $f$-electron materials have many unique properties under pressure, thus of great interest in high-pressure physics and related industrial fields. However, the $f$-electrons pose a substantial challenge to simulations since the electron correlation effects. In this work, we present a first-principles calculation scheme for the equations of state (EoS) of $f$-electron materials. The self-consistent pressure-dependent on-site Coulomb correction is performed based on our recently developed doubly screened Coulomb correction approach. We investigate the zero-temperature EoS over a wide range of pressures and the phase stabilities of four prototypical lanthanide and actinide metals, Pr, Eu, Th and U. The simulated compressive properties are in better agreement with the experimental data than those obtained by conventional density functional theory (DFT) and fixed-parameter DFT+$U$ approaches. The pressure-induced phase transitions can also be well described. △ Less

Submitted 12 October, 2024; originally announced October 2024.

Coulomb blockade in open superconducting islands on InAs nanowires

Authors: Huading Song, Zhaoyu Wang, Dong Pan, Jiaye Xu, Yuqing Wang, Zhan Cao, Dong E. Liu, Ke He, Runan Shang, Jianhua Zhao, Hao Zhang

Abstract: Electrons in closed systems can exhibit Coulomb blockade (CB) oscillations due to charge quantization. Here, we report CB oscillations in aluminum superconducting islands on InAs nanowires in the open regime. The Al island is connected to the source/drain leads through two contacts: One is fully transmitting while the other is tuned into the tunneling regime. This device configuration is typical f… ▽ More Electrons in closed systems can exhibit Coulomb blockade (CB) oscillations due to charge quantization. Here, we report CB oscillations in aluminum superconducting islands on InAs nanowires in the open regime. The Al island is connected to the source/drain leads through two contacts: One is fully transmitting while the other is tuned into the tunneling regime. This device configuration is typical for tunneling spectroscopy where charging energy is generally considered negligible. The oscillation periods are 2$e$ or 1$e$, depending on the gate settings. A magnetic field can induce the 2$e$ to 1$e$ transition. Our result is reminiscent of the "mesoscopic Coulomb blockade" in open quantum dots caused by electron interference. △ Less

Submitted 9 October, 2024; originally announced October 2024.

Journal ref: Phys. Rev. B 111 (2025) L201402

Vacuum and Vortices in Inhomogeneous Abelian Higgs Model

Authors: Yoonbai Kim, SeungJun Jeon, O-Kab Kwon, Hanwool Song, Chanju Kim

Abstract: The inhomogeneous abelian Higgs model with a magnetic impurity in the BPS limit is studied for both relativistic and nonrelativistic regimes. Though the symmetry of spatial translation is broken by inhomogeneity, extension to an $\mathcal{N}=1$ supersymmetric theory is admitted. The quartic scalar potential has minimum value depending on strength of the impurity but possesses broken phase at spati… ▽ More The inhomogeneous abelian Higgs model with a magnetic impurity in the BPS limit is studied for both relativistic and nonrelativistic regimes. Though the symmetry of spatial translation is broken by inhomogeneity, extension to an $\mathcal{N}=1$ supersymmetric theory is admitted. The quartic scalar potential has minimum value depending on strength of the impurity but possesses broken phase at spatial asymptote. The vacuum configuration of broken phase can be neither a constant nor the minimum of the scalar potential, but is found as a nontrivial solution of the Bogomolny equations. While its energy density and magnetic field are given by the function of spatial coordinates, the energy and magnetic flux remain zero. The sign of the magnetic impurity term allows either a BPS sector or anti-BPS sector but not both. Thus the obtained solution is identified as the new inhomogeneous broken vacuum of minimum zero energy. In the presence of rotationally symmetric Gaussian type inhomogeneity, topological vortex solutions are also obtained and the effects of the impurity to the vortex are numerically analyzed. △ Less

Submitted 3 February, 2025; v1 submitted 19 September, 2024; originally announced September 2024.

Comments: 23 pages, 7 figures; discussions for δ-function impurity added

First Demonstration of HZO/beta-Ga2O3 Ferroelectric FinFET with Improved Memory Window

Authors: Seohyeon Park, Jaewook Yoo, Hyeojun Song, Hongseung Lee, Seongbin Lim, Soyeon Kim, Minah Park, Bongjoong Kim, Keun Heo, Peide D. Ye, Hagyoul Bae

Abstract: We have experimentally demonstrated the effectiveness of beta-gallium oxide (beta-Ga2O3) ferroelectric fin field-effect transistors (Fe-FinFETs) for the first time. Atomic layer deposited (ALD) hafnium zirconium oxide (HZO) is used as the ferroelectric layer. The HZO/beta-Ga2O3 Fe-FinFETs have wider counterclockwise hysteresis loops in the transfer characteristics than that of conventional planar… ▽ More We have experimentally demonstrated the effectiveness of beta-gallium oxide (beta-Ga2O3) ferroelectric fin field-effect transistors (Fe-FinFETs) for the first time. Atomic layer deposited (ALD) hafnium zirconium oxide (HZO) is used as the ferroelectric layer. The HZO/beta-Ga2O3 Fe-FinFETs have wider counterclockwise hysteresis loops in the transfer characteristics than that of conventional planar FET, achieving record-high memory window (MW) of 13.9 V in a single HZO layer. When normalized to the actual channel width, FinFETs show an improved ION/IOFF ratio of 2.3x10^7 and a subthreshold swing value of 110 mV/dec. The enhanced characteristics are attributed to the low-interface state density (Dit), showing good interface properties between the beta-Ga2O3 and HZO layer. The enhanced polarization due to larger electric fields across the entire ferroelectric layer in FinFETs is validated using Sentaurus TCAD. After 5x10^6 program/erase (PGM/ERS) cycles, the MW was maintained at 9.2 V, and the retention time was measured up to 3x10^4 s with low degradation. Therefore, the ultrawide bandgap (UWBG) Fe-FinFET was shown to be one of the promising candidates for high-density non-volatile memory devices. △ Less

Submitted 25 July, 2024; originally announced July 2024.

Comments: 14 pages, 5 figures

Theoretical Study on the Structural and Thermodynamic Properties of U-He compounds under High Pressure

Authors: Ye Cao, Hongxing Song, Xiaozhen Yan, Hao Wang, Yufeng Wang, Fengchao Wu, Leilei Zhang, Qiang Wu, Hua Y. Geng

Abstract: Uranium is considered as a very important nuclear energy material because of the huge amount of energy released. As the main products of spontaneous decay of uranium, helium is difficult to react with uranium for its chemical inertness. Therefore, bubbles will be formed inside uranium, which could greatly reduce the performance of uranium or cause the safety problems. Additionally, nuclear materia… ▽ More Uranium is considered as a very important nuclear energy material because of the huge amount of energy released. As the main products of spontaneous decay of uranium, helium is difficult to react with uranium for its chemical inertness. Therefore, bubbles will be formed inside uranium, which could greatly reduce the performance of uranium or cause the safety problems. Additionally, nuclear materials are usually operated in an environment of high-temperature and high-pressure, so it is necessary to figure out the exact state of helium inside uranium at extreme conditions. Here, we explored the structural stability of U-He system under high-pressure and high-temperature by using density functional theory calculations. Two metastable phases are found between 50 and 400 GPa: U4He with space group Fmmm and U6He with space group P-1. Both are metallic and adopt layered structures. Electron localization function calculation combined with charge density difference analysis indicate that there are covalent bonds between U and U atoms in both Fmmm-U4He and P-1-U6He. Compared with the elastic modulus of $α$-U, the addition of helium has certain influence on the mechanical properties of uranium. Besides, first-principles molecular dynamics simulations were carried out to study the dynamical behavior of Fmmm-U4He and P-1-U6He at high-temperature. It is found that Fmmm-U4He and P-1-U6He undergo one-dimensional superionic phase transitions at 150 GPa. Our study revealed exotic structure of U-He compounds beyond the form of bubble under high-pressure and high-temperature, that might be relevant to the performance and safety issue of nuclear materials at extreme conditions. △ Less

Submitted 21 July, 2024; originally announced July 2024.

Comments: 8 pages, 4 figures, with Supplementary Information

Journal ref: Phys. Chem. Chem. Phys. 26, 19228-19235 (2024)

Mechanism of magnetic phase transition in correlated magnetic metal: insight into itinerant ferromagnet Fe$_{3-δ}$GeTe$_2$

Authors: Yuanji Xu, Yuechao Wang, Xintao Jin, Haifeng Liu, Yu Liu, Haifeng Song, Fuyang Tian

Abstract: Developing a comprehensive magnetic theory for correlated itinerant magnets poses challenges due to the difficulty in reconciling both local moments and itinerant electrons. In this work, we investigate the microscopic process of magnetic phase transition in ferromagnetic metal Fe$_{3-δ}$GeTe$_2$. We find that Hund's coupling is crucial for establishing ferromagnetic order. During the ferromagneti… ▽ More Developing a comprehensive magnetic theory for correlated itinerant magnets poses challenges due to the difficulty in reconciling both local moments and itinerant electrons. In this work, we investigate the microscopic process of magnetic phase transition in ferromagnetic metal Fe$_{3-δ}$GeTe$_2$. We find that Hund's coupling is crucial for establishing ferromagnetic order. During the ferromagnetic transition, we observe the formation of quasiparticle flat bands and an opposing tendency in spectral weight transfer, primarily between the lower and upper Hubbard bands, across the two spin channels. Moreover, our results indicate that one of the inequivalent Fe sites exhibits Mott physics, while the other Fe site exhibits Hund's physics, attributable to their distinct atomic environments. We suggest that ferromagnetic order reduces spin fluctuations and makes flat bands near the Fermi level more distinct. The hybridization between the distinctly flat bands and other itinerant bands offers a possible way to form heavy fermion behavior in ferromagnets. The complex interactions of competing orders drive correlated magnetic metals to a new frontier for discovering outstanding quantum states. △ Less

Submitted 13 November, 2024; v1 submitted 6 July, 2024; originally announced July 2024.

Journal ref: Commun. Phys. 7, 381 (2024)

High-temperature Superconductivity in Perovskite Hydride below 10 GPa

Authors: Mingyang Du, Hongyu Huang, Zihan Zhang, Min Wang, Hao Song, Defang Duan, Tian Cui

Abstract: Hydrogen and hydrides materials have long been considered promising materials for high-temperature superconductivity. But the extreme pressures required for the metallization of hydrogen-based superconductors limit their applications. Here, we have designed a series of high-temperature perovskite hydrides that can be stable within 10 GPa. Our research covered 182 ternary systems and ultimately det… ▽ More Hydrogen and hydrides materials have long been considered promising materials for high-temperature superconductivity. But the extreme pressures required for the metallization of hydrogen-based superconductors limit their applications. Here, we have designed a series of high-temperature perovskite hydrides that can be stable within 10 GPa. Our research covered 182 ternary systems and ultimately determined that 9 compounds were stable within 20 GPa, of which 5 exhibited superconducting transition temperatures exceeding 120 K within 10 GPa. Excitingly, KGaH3 and CsInH3 are thermodynamically stable at 50 GPa. Among these perovskite hydrides, alkali metals are responsible for providing a fixed amount of charge and maintaining structural stability, while the cubic framework formed by IIIA group elements and hydrogen is crucial for high-temperature superconductivity. This work will inspire further experimental exploration and take an important step in the exploration of low-pressure stable high-temperature superconductors. △ Less

Submitted 3 July, 2024; originally announced July 2024.

Projected gradient descent algorithm for $\textit{ab initio}$ crystal structure relaxation under a fixed unit cell volume

Authors: Yukuan Hu, Junlei Yin, Xingyu Gao, Xin Liu, Haifeng Song

Abstract: This paper is concerned with $\textit{ab initio}$ crystal structure relaxation under a fixed unit cell volume, which is a step in calculating the static equations of state and forms the basis of thermodynamic property calculations for materials. The task can be formulated as an energy minimization with a determinant constraint. Widely used line minimization-based methods (e.g., conjugate gradient… ▽ More This paper is concerned with $\textit{ab initio}$ crystal structure relaxation under a fixed unit cell volume, which is a step in calculating the static equations of state and forms the basis of thermodynamic property calculations for materials. The task can be formulated as an energy minimization with a determinant constraint. Widely used line minimization-based methods (e.g., conjugate gradient method) lack both efficiency and convergence guarantees due to the nonconvex nature of the feasible region as well as the significant differences in the curvatures of the potential energy surface with respect to atomic and lattice components. To this end, we propose a projected gradient descent algorithm named PANBB. It is equipped with (i) search direction projections onto the tangent spaces of the nonconvex feasible region for lattice vectors, (ii) distinct curvature-aware initial trial step sizes for atomic and lattice updates, and (iii) a nonrestrictive line minimization criterion as the stopping rule for the inner loop. It can be proved that PANBB favors theoretical convergence to equilibrium states. Across a benchmark set containing 223 structures from various categories, PANBB achieves average speedup factors of approximately 1.41 and 1.45 over the conjugate gradient method and direct inversion in the iterative subspace implemented in off-the-shelf simulation software, respectively. Moreover, it normally converges on all the systems, manifesting its unparalleled robustness. As an application, we calculate the static equations of state for the high-entropy alloy AlCoCrFeNi, which remains elusive owing to 160 atoms representing both chemical and magnetic disorder and the strong local lattice distortion. The results are consistent with the previous calculations and are further validated by experimental thermodynamic data. △ Less

Submitted 5 May, 2024; originally announced May 2024.

Comments: 13 pages, 10 figures, 1 table

Journal ref: Physical Review B (2024)

Observation of Universal Expansion Anisotropy from Cold Atoms to Hot Quark-Gluon Plasma

Authors: Ke Li, Hong-Fang Song, Hao-Jie Xu, Yu-Liang Sun, Fuqiang Wang

Abstract: Azimuthal anisotropy has been ubiquitously observed in high-energy proton-proton, proton-nucleus, and nucleus-nucleus (heavy-ion) collisions, shaking the early belief that those anisotropies require an intense phase of multiple interactions between the created particles. This work reports a study of anisotropic expansion of cold $^{6}$Li Fermi gases, initially trapped in an anisotropic potential,… ▽ More Azimuthal anisotropy has been ubiquitously observed in high-energy proton-proton, proton-nucleus, and nucleus-nucleus (heavy-ion) collisions, shaking the early belief that those anisotropies require an intense phase of multiple interactions between the created particles. This work reports a study of anisotropic expansion of cold $^{6}$Li Fermi gases, initially trapped in an anisotropic potential, as a function of the interaction strength that can be readily tuned by an external magnetic field. It is found that the expansion anisotropy builds up quickly at small interaction strength, without the need of a large amount of interactions. An unexpected and quantitative universal scaling of the expansion anisotropy is observed for the first time between cold atom and heavy-ion systems as a function of the number of collisions per particle or opacity ($n_{\rm coll}$), despite their vast differences in scale and physics. The expansion isotropy in both the cold atom gases and heavy-ion collisions increases smoothly and shows no sign of saturation in the observed opacity range, with an approximate power-law dependence of $\sqrt{n_{\rm coll}}$, characteristic of random walks. This universality potentially unifies a variety of vastly different physical systems, from weakly interacting dilute gases to the strongly interacting quark-gluon plasma of the early universe. △ Less

Submitted 3 September, 2025; v1 submitted 5 May, 2024; originally announced May 2024.

Comments: 29 pages, 12 figures; This manuscript has been accepted by Cell Press Newton

Journal ref: Newton 1 (2025) 100237

Predicting the future applications of any stoichiometric inorganic material through learning from past literature

Authors: Yu Wu, Teng Liu, Haiyang Song, Yinghe Zhao, Jinxing Gu, Kailang Liu, Huiqiao Li, Jinlan Wang, Tianyou Zhai

Abstract: Through learning from past literature, artificial intelligence models have been able to predict the future applications of various stoichiometric inorganic materials in a variety of subfields of materials science. This capacity offers exciting opportunities for boosting the research and development (R&D) of new functional materials. Unfortunately, the previous models can only provide the predictio… ▽ More Through learning from past literature, artificial intelligence models have been able to predict the future applications of various stoichiometric inorganic materials in a variety of subfields of materials science. This capacity offers exciting opportunities for boosting the research and development (R&D) of new functional materials. Unfortunately, the previous models can only provide the prediction for existing materials in past literature, but cannot predict the applications of new materials. Here, we construct a model that can predict the applications of any stoichiometric inorganic material (regardless of whether it is a new material). Historical validation confirms the high reliability of our model. Key to our model is that it allows the generation of the word embedding of any stoichiometric inorganic material, which cannot be achieved by the previous models. This work constructs a powerful model, which can predict the future applications of any stoichiometric inorganic material using only a laptop, potentially revolutionizing the R&D paradigm for new functional materials △ Less

Submitted 9 April, 2024; originally announced April 2024.

Topological and superconducting properties of two-dimensional C6-2x(BN)x biphenylene network: a first-principles investigation

Authors: Guang F. Yang, Hong X. Song, Dan Wang, Hao Wang, Hua Y. Geng

Abstract: First-principles calculations have been used to investigate the electronic and topological properties of the two-dimensional C6-2x(BN)x biphenylene network, a graphene-like structure composed of not only hexagonal ring but also octagonal and square rings. Nontrivial topological properties have been found in two of them, with a stoichiometry of C4BN and C2(BN)2. The former C4BN is predicted to be a… ▽ More First-principles calculations have been used to investigate the electronic and topological properties of the two-dimensional C6-2x(BN)x biphenylene network, a graphene-like structure composed of not only hexagonal ring but also octagonal and square rings. Nontrivial topological properties have been found in two of them, with a stoichiometry of C4BN and C2(BN)2. The former C4BN is predicted to be a type-II Dirac semimetal with a superconducting critical temperature Tc=0.38K, which is similar to the pure carbon biphenylene network (C-BPN). The latter shows a novel isolated edge state exists between the conduction and valence bands. By regulation of strains and virtual-crystal approximation calculations, we found the annihilation of two pairs of Dirac points (DPs) in the non-high symmetric region (non-HSR) causes the two corresponding edge states stick together to generate this isolated edge state. In addition, we found that one pair of DPs arises from the shift of DPs in the C-BPN, while another new pair of DPs emerges around the Time Reversal Invariant Momenta (TRIM) point X due to the doping of boron and nitrogen. We constructed a tight-binding (TB) model to reveal the mechanism of forming the isolated edge state from the C-BPN to C2(BN)2. This study not only demonstrates the existence and mechanism of forming the isolated edge state in semimetals, but also provides an example in which the DPs can move away from the high-symmetry region. △ Less

Submitted 24 February, 2024; originally announced February 2024.

Comments: 32 pages, 10 figures, with supplementary materials

Journal ref: Phys. Rev. B 109, 125424 (2024)

Universal Metallic Surface States in Electride

Authors: Dan Wang, Hongxing Song, Leilei Zhang, Hao Wang, Yi Sun, Fengchao Wu, Ying Chen, Xiangrong Chen, Hua Y. Geng

Abstract: Robust metallic surface states (MSS) of topological insulator (TI) against imperfections and perturbations are important in broad applications such as chemical catalysis and quantum computing. Unfortunately, they are suffered from the narrow band gap that can be accessed. Searching for MSS with large bulk band gap beyond conventional TIs becomes a quest. In this work, inspired by the adiabatic con… ▽ More Robust metallic surface states (MSS) of topological insulator (TI) against imperfections and perturbations are important in broad applications such as chemical catalysis and quantum computing. Unfortunately, they are suffered from the narrow band gap that can be accessed. Searching for MSS with large bulk band gap beyond conventional TIs becomes a quest. In this work, inspired by the adiabatic connection principle in real space, we identify that all electrides, a new class of emerging materials, must host robust and universal MSS that resists any disturbances, in spite of the fact that some of them could be classified as trivial in standard topology theory. This counterintuitive property is traced to the specific charge localization-delocalization change intrinsic to electride when approaching the crystalline surface or interface, which is a kind of interstice-centered to atom-centered transition in the real-space topology of the charge density distribution, and is sharply different from the band inversion in the standard topology theory. The new mechanism circumvents the obstacle that limits the band gap of TI. Robust and universal MSS in an electride that conventionally-determined as trivial but with a colossal band gap beyond 6.13 eV are demonstrated. This gap size is about 6-fold larger than the highest record of known "wide-gap" TIs, thus opens up new avenues to universal MSS with gigantic bulk gap. △ Less

Submitted 24 February, 2024; originally announced February 2024.

Comments: 32 pages, 7 figures, with supporting information

Journal ref: J. Phys. Chem. C 2024, 128, 1845-1854

Prediction of novel ordered phases in U-X (X= Zr, Sc, Ti, V, Cr, Y, Nb, Mo, Hf, Ta, W) binary alloys under high pressure

Authors: Xiao L. Pan, Hong X. Song, H. Wang, F. C. Wu, Y. C. Gan, Xiang R. Chen, Ying Chen, Hua Y. Geng

Abstract: U-based binary alloys have been widely adopted in fast nuclear reactors, but their stability under extreme conditions of high-pressure is almost unknown, mounting up to latent risk in applications. Here, possible ordered phases in U-Zr system up to 200 GPa are comprehensively investigated by unbiased first-principles structure prediction. Stable U2Zr, metastable U3Zr and U4Zr phases are discovered… ▽ More U-based binary alloys have been widely adopted in fast nuclear reactors, but their stability under extreme conditions of high-pressure is almost unknown, mounting up to latent risk in applications. Here, possible ordered phases in U-Zr system up to 200 GPa are comprehensively investigated by unbiased first-principles structure prediction. Stable U2Zr, metastable U3Zr and U4Zr phases are discovered for the first time, which exhibit strong stability under compression. They all are metallic, with 5f electrons of uranium dominating the electronic density of states near the Fermi level. Prominent ionic interactions between U and Zr atoms, as well as covalent interactions between adjacent uranium atoms, are found. The same strategy is applied to explore the stability of ordered phases in other U-based binary transition metal alloys, U-X (X= Sc, Ti, V, Cr, Y, Nb, Mo, Hf, Ta, W). Stable and metastable ordered phases similar to U-Zr alloy are unveiled, all with similar electronic structures. For these alloys, we find that the structure of U2X (X=Zr, Ti, Hf) hosts a unique hybrid phase transition similar to U2Nb, which is a superposition of a first-order transition and a second-order transition. The prediction of these novel phases not only refutes the stability of the long-believed ordered phase I4/mmm-U2Mo, but also rewrites the phase diagrams of U-X (X= Zr, Sc, Ti, V, Cr, Nb, Mo, Hf, Ta) alloys under high pressure. All of these findings promote our understanding of the high-pressure behavior of the broad category of U-based binary alloys with transition metals. △ Less

Submitted 24 February, 2024; originally announced February 2024.

Comments: 27 pages, 12 figures, with supplementary material

Journal ref: Acta Materialia 263, 119489 (2024)

Boundary phase transitions of two-dimensional quantum critical XXZ model

Authors: Hong-Hao Song, Long Zhang

Abstract: The boundary critical behavior of the two-dimensional (2D) quantum antiferromagnetic (AF) XXZ model coupled with either a dangling spin-1/2 XXZ chain or a dangling two-leg ladder on the boundary is studied with the bosonization and renormalization group analysis. A rich boundary phase diagram is obtained in each case. In the dangling chain case, the boundary either develops a long-range AF order i… ▽ More The boundary critical behavior of the two-dimensional (2D) quantum antiferromagnetic (AF) XXZ model coupled with either a dangling spin-1/2 XXZ chain or a dangling two-leg ladder on the boundary is studied with the bosonization and renormalization group analysis. A rich boundary phase diagram is obtained in each case. In the dangling chain case, the boundary either develops a long-range AF order in the easy-plane or the easy-axis direction with extraordinary critical behavior, or has a valence bond solid order with ordinary boundary critical behavior. In the case of a dangling two-leg ladder, besides the possible easy-plane or easy-axis AF ordered phases on the boundary with extraordinary critical behavior, the boundary can form a singlet phase with ordinary critical behavior without breaking any symmetry. These results are consistent with recent numerical simulations on the boundary critical behavior of 2D quantum spin models. △ Less

Submitted 27 June, 2025; v1 submitted 11 January, 2024; originally announced January 2024.

Comments: 21 pages, 5 figures

Journal ref: Phys. Rev. B 111, 165139 (2025)

An adaptive preconditioning scheme for the self-consistent field iteration and generalized stacking-fault energy calculations

Authors: Sitong Zhang, Xingyu Gao, Haifeng Song, Bin Wen

Abstract: The generalized stacking-fault energy (GSFE) is the fundamental but key parameter for the plastic deformation of materials. We perform first-principles calculations by full-potential linearized augmented planewave (FLAPW) method to evaluate the GSFE based on the single-shift and triple-shift supercell models. Different degrees of defects are introduced in the two models, thereby affecting the conv… ▽ More The generalized stacking-fault energy (GSFE) is the fundamental but key parameter for the plastic deformation of materials. We perform first-principles calculations by full-potential linearized augmented planewave (FLAPW) method to evaluate the GSFE based on the single-shift and triple-shift supercell models. Different degrees of defects are introduced in the two models, thereby affecting the convergence of the self-consistent field (SCF) iterations. We present an adaptive preconditioning scheme which can identify the long-wavelength divergence behavior of the Jacobian during the SCF iteration and automatically switch on the Kerker preconditioning to accelerate the convergence. We implement this algorithm in Elk-7.2.42 package and calculate the GSFE curves for Al, Cu, and Si (111) plane <-1-12> direction. We found that the single-shift and triple-shift supercell models have equivalent calculation accuracy and are within the experimental data uncertainty. For computational efficiency, the triple-shift supercell model is preferable due to its better convergence, exhibiting lower degree of defect compared to the single-shift supercell model. △ Less

Submitted 4 December, 2023; originally announced December 2023.

Comments: 10 pages, 8 figures

Exotic Symmetry Breaking Properties of Self-Dual Fracton Spin Models

Authors: Giovanni Canossa, Lode Pollet, Miguel A. Martin-Delgado, Hao Song, Ke Liu

Abstract: Fracton codes host unconventional topological states of matter and are promising for fault-tolerant quantum computation due to their large coding space and strong resilience against decoherence and noise. In this work, we investigate the ground-state properties and phase transitions of two prototypical self-dual fracton spin models -- the tetrahedral Ising model and the fractal Ising model -- whic… ▽ More Fracton codes host unconventional topological states of matter and are promising for fault-tolerant quantum computation due to their large coding space and strong resilience against decoherence and noise. In this work, we investigate the ground-state properties and phase transitions of two prototypical self-dual fracton spin models -- the tetrahedral Ising model and the fractal Ising model -- which correspond to error-correction procedures for the representative fracton codes of type-I and type-II, the checkerboard code and the Haah's code, respectively, in the error-free limit. They are endowed with exotic symmetry-breaking properties that contrast sharply with the spontaneous breaking of global symmetries and deconfinement transition of gauge theories. To show these unconventional behaviors, which are associated with sub-dimensional symmetries, we construct and analyze the order parameters, correlators, and symmetry generators for both models. Notably, the tetrahedral Ising model acquires an extended semi-local ordering moment, while the fractal Ising model fits into a polynomial ring representation and leads to a fractal order parameter. Numerical studies combined with analytical tools show that both models experience a strong first-order phase transition with an anomalous $L^{-(D-1)}$ scaling, despite the fractal symmetry of the latter. Our work provides new understanding of sub-dimensional symmetry breaking and makes an important step for studying quantum-error-correction properties of the checkerboard and Haah's codes. △ Less

Submitted 28 March, 2024; v1 submitted 18 November, 2023; originally announced November 2023.

Comments: 13 pages, 6 figures. v2: published version

Journal ref: Phys. Rev. Research 6, 013304 (2024)

Double Dome and Reemergence of Superconductivity in Pristine 6R-TaS2 under Pressure

Authors: Xindeng Lv, Hao Song, Kun Chen, Sirui Liu, Yanping Huang, Yuqiang Fang, Tian Cui

Abstract: Investigating the implications of interlayer coupling on superconductivity is essential for comprehending the intrinsic mechanisms of high temperature superconductors. Van der Waals heterojunctions have attracted extensive research due to their exotic interlayer coupling. Here, we present a natural heterojunction superconductor of 6R-TaS2 that demonstrates a double-dome of superconductivity, in ad… ▽ More Investigating the implications of interlayer coupling on superconductivity is essential for comprehending the intrinsic mechanisms of high temperature superconductors. Van der Waals heterojunctions have attracted extensive research due to their exotic interlayer coupling. Here, we present a natural heterojunction superconductor of 6R-TaS2 that demonstrates a double-dome of superconductivity, in addition to, the reemergence of superconducting under high pressures. Our first principles calculation shows that the first dome of superconductivity in 6R-TaS2 can be attributed to changes in interlayer coupling and charge transfer. The second superconducting dome and the reemergence of superconductivity can be ascribed to changes in the density of states resulting from Fermi surface reconstruction, in which the DOS of T-layer and S p-orbitals play a crucial role. We have reported the first observation in TMDs that non-metallic atoms playing a dominant role in the reemergence of superconducting and the influence of two Lifshitz transitions on superconducting properties. △ Less

Submitted 13 November, 2023; originally announced November 2023.

Phase-field simulations of the effect of temperature and interface for zirconium $δ\mbox{-}$hydrides

Authors: Zi-Hang Chen, Jie Sheng, Yu Liu, Xiao-Ming Shi, Houbing Huang, Ke Xu, Yue-Chao Wang, Shuai Wu, Bo Sun, Hai-Feng Liu, Hai-Feng Song

Abstract: Hydride precipitation in zirconium cladding materials can damage their integrity and durability.Service temperature and material defects have a significant effect on the dynamic growth of hydrides. In this study, we have developed a phase field model based on the assumption of elastic behaviour within a specific temperature range (613-653K). This model allows us to study the influence of temperatu… ▽ More Hydride precipitation in zirconium cladding materials can damage their integrity and durability.Service temperature and material defects have a significant effect on the dynamic growth of hydrides. In this study, we have developed a phase field model based on the assumption of elastic behaviour within a specific temperature range (613-653K). This model allows us to study the influence of temperature and interfacial effects on the morphology, stress, and average growth rate of zirconium hydride. The results suggest that changes in temperature and interfacial energy influence the aspect ratio and average growth rate of the hydride morphology. The ultimate determinant of hydride orientation is the loss of interfacial coherence, primarily induced by interfacial dislocation defects and quantifiable by the mismatch degree $q$. An escalation in interfacial coherence loss leads to a transition of hydride growth from horizontal to vertical, accompanied by the onset of redirection behaviour. Interestingly, redirection occurs at a critical mismatch level, denoted $q_c$, and remains unaffected by variations in temperature and interfacial energy. However, this redirection leads to an increase in the maximum stress, which may influence the direction of hydride crack propagation. This research highlights the importance of interfacial coherence and provides valuable insights into the morphology and growth kinetics of hydrides in zirconium alloys. △ Less

Submitted 6 November, 2023; originally announced November 2023.

Comments: 13 pages (text), 8 figures (text), 1 table (text), 6 pages (SI), 2 figures (SI)

Journal ref: Chin. Phys. B, 2024, 33(4): 048201

Anomalous quasiparticle lifetime in geometric quantum critical metals

Authors: Hao Song, Han Ma, Catherine Kallin, Sung-Sik Lee

Abstract: Metals can undergo geometric quantum phase transitions where the local curvature of the Fermi surface changes sign without a change in symmetry or topology. At the inflection points on the Fermi surface, the local curvature vanishes, leading to an anomalous dynamics of quasiparticles. In this paper, we study geometric quantum critical metals that support inflection points in two dimensions, and sh… ▽ More Metals can undergo geometric quantum phase transitions where the local curvature of the Fermi surface changes sign without a change in symmetry or topology. At the inflection points on the Fermi surface, the local curvature vanishes, leading to an anomalous dynamics of quasiparticles. In this paper, we study geometric quantum critical metals that support inflection points in two dimensions, and show that the decay rate of quasiparticles goes as $E^α$ with $1<α<2$ as a function of quasiparticle energy $E$ at the inflection points. △ Less

Submitted 11 October, 2023; originally announced October 2023.

Comments: 7 pages, 4 figures

Ballistic PbTe Nanowire Devices

Authors: Yuhao Wang, Fangting Chen, Wenyu Song, Zuhan Geng, Zehao Yu, Lining Yang, Yichun Gao, Ruidong Li, Shuai Yang, Wentao Miao, Wei Xu, Zhaoyu Wang, Zezhou Xia, Huading Song, Xiao Feng, Yunyi Zang, Lin Li, Runan Shang, Qi-Kun Xue, Ke He, Hao Zhang

Abstract: Disorder is the primary obstacle in current Majorana nanowire experiments. Reducing disorder or achieving ballistic transport is thus of paramount importance. In clean and ballistic nanowire devices, quantized conductance is expected with plateau quality serving as a benchmark for disorder assessment. Here, we introduce ballistic PbTe nanowire devices grown using the selective-area-growth (SAG) te… ▽ More Disorder is the primary obstacle in current Majorana nanowire experiments. Reducing disorder or achieving ballistic transport is thus of paramount importance. In clean and ballistic nanowire devices, quantized conductance is expected with plateau quality serving as a benchmark for disorder assessment. Here, we introduce ballistic PbTe nanowire devices grown using the selective-area-growth (SAG) technique. Quantized conductance plateaus in units of $2e^2/h$ are observed at zero magnetic field. This observation represents an advancement in diminishing disorder within SAG nanowires, as none of the previously studied SAG nanowires (InSb or InAs) exhibit zero-field ballistic transport. Notably, the plateau values indicate that the ubiquitous valley degeneracy in PbTe is lifted in nanowire devices. This degeneracy lifting addresses an additional concern in the pursuit of Majorana realization. Moreover, these ballistic PbTe nanowires may enable the search for clean signatures of the spin-orbit helical gap in future devices. △ Less

Submitted 12 September, 2023; originally announced September 2023.

Journal ref: Nano Letters (2023)

Doubly screened Coulomb correction approach for strongly correlated systems

Authors: Bei-Lei Liu, Yue-Chao Wang, Yu Liu, Hai-Feng Liu, Hai-Feng Song

Abstract: Strongly correlated systems containing d/f-electrons present a challenge to conventional density functional theory (DFT), such as the widely used local density approximation (LDA) or generalized gradient approximation (GGA). In this work, we developed a doubly screened Coulomb correction (DSCC) approach to perform on-site Coulomb interaction correction for strongly correlated materials. The on-sit… ▽ More Strongly correlated systems containing d/f-electrons present a challenge to conventional density functional theory (DFT), such as the widely used local density approximation (LDA) or generalized gradient approximation (GGA). In this work, we developed a doubly screened Coulomb correction (DSCC) approach to perform on-site Coulomb interaction correction for strongly correlated materials. The on-site Coulomb interaction between localized d/f-electrons is determined from a model dielectric function that includes both the static dielectric and the Thomas-Fermi screening. All parameters of the dielectric model are efficiently obtained from self-consistent calculations. We applied DSCC to simulate the electronic and magnetic properties of typical 3d, 4f and 5f strongly correlated systems. The results show that the accuracy of DSCC is comparable to hybrid functionals, but an order of magnitude faster. In addition, DSCC can reflect the difference in the Coulomb interaction of the same element between metallic and insulating situations, similar to the popular but computationally expensive constrained random phase approximation (cRPA) approach. This feature suggests that DSCC is also a promising method for simulating Coulomb interaction parameters. △ Less

Submitted 15 July, 2023; originally announced July 2023.

Comments: 11 pages, 5 figures, 2 tables

Journal ref: J. Phys. Chem. Lett. 2023, 14, 8930

Disassociation of a one-dimensional cold molecule via quantum scattering

Authors: Wen-Liang Li, Hai-Jing Song, Tie-Ling Song, D. L. Zhou

Abstract: Motivated by the recent experimental developments on ultracold molecules and atoms, we propose a simplest theoretical model to address the disassociation, reflection and transmission probability of a 1-dimensional cold molecule via quantum scattering. First, we give the Born approximation results in the weak interaction regime. Then, employing the Lippmann-Schwinger equation, we give the numerical… ▽ More Motivated by the recent experimental developments on ultracold molecules and atoms, we propose a simplest theoretical model to address the disassociation, reflection and transmission probability of a 1-dimensional cold molecule via quantum scattering. First, we give the Born approximation results in the weak interaction regime. Then, employing the Lippmann-Schwinger equation, we give the numerical solution and investigate the disassociation's dependence on the injection momentum and the interaction strengths. We find that the maximum disassociation rate has a limit as increasing the interaction strengths and injection momentum. We expect that our model can be realized in experiments in the near future. △ Less

Submitted 12 July, 2023; originally announced July 2023.

Comments: 7 pages, 5 figures

A multiphase-field model for simulating the hydrogen-induced multi-spot corrosion on the surface of polycrystalline metals: Application to uranium metal

Authors: Jie Sheng, Yu Liu, Xiao-Ming Shi, Yue-Chao Wang, Zi-Hang Chen, Ke Xu, Shuai Wu, Hou-Bing Huang, Bo Sun, Hai-Feng Liu, Hai-Feng Song

Abstract: Hydrogen-induced multi-spot corrosion on the surface of polycrystalline rare metals is a complex process, which involves the interactions between phases (metal, hydride and oxide), grain orientations, grain boundaries, and corrosion spots. To accurately simulate this process and comprehend the underlying physics, a theoretical method is required that includes the following mechanisms: i) hydrogen… ▽ More Hydrogen-induced multi-spot corrosion on the surface of polycrystalline rare metals is a complex process, which involves the interactions between phases (metal, hydride and oxide), grain orientations, grain boundaries, and corrosion spots. To accurately simulate this process and comprehend the underlying physics, a theoretical method is required that includes the following mechanisms: i) hydrogen diffusion, ii) phase transformation, iii) elastic interactions between phases, especially, the interactions between the oxide film and the hydride, iv) elastic interactions between grains, and v) interactions between hydrogen solutes and grain boundaries. In this study, we report a multiphase-field model that incorporates all these requirements, and conduct a comprehensive study of hydrogen-induced spot corrosion on the uranium metal surface, including the investigation of the oxide film, multi-spot corrosion, grain orientation, and grain boundary in the monocrystal, bicrystal, and polycrystal systems. The results indicate that the oxide film can inhibit the growth of hydrides and plays a crucial role in determining the correct morphology of the hydride at the triple junction of phases. The elastic interaction between multiple corrosion spots causes the merging of corrosion spots and promotes the growth of hydrides. The introduction of grain orientations and grain boundaries results in a variety of intriguing intracrystalline and intergranular hydride morphologies. The model presented here is generally applicable to the hydrogen-induced multi-spot corrosion on any rare metal surface. △ Less

Submitted 30 June, 2023; v1 submitted 29 June, 2023; originally announced June 2023.

Comments: 22 pages (text), 16 figures (text), 2 tables (text), 9 pages (SI), 13 figures (SI)

Journal ref: Comp. Mater. Sci. 235 (2024) 112779