Showing 1–50 of 310 results for author: Dai, X

Emergence of Topological Electronic Crystals in Bilayer Graphene--Mott Insulator Heterostructures

Authors: Wangqian Miao, Tianyu Qiao, Xue-Yang Song, Xi Dai

Abstract: We predict a new class of topological electronic crystals in bilayer graphene-Mott insulator heterostructures. Interlayer charge transfer creates a charge neutral electron hole bilayer, in which itinerant carriers in graphene interact attractively with localized carriers from a flat Hubbard band. In the heavy fermion limit and dilute limit, this interplay leads to symmetry breaking crystalline pha… ▽ More We predict a new class of topological electronic crystals in bilayer graphene-Mott insulator heterostructures. Interlayer charge transfer creates a charge neutral electron hole bilayer, in which itinerant carriers in graphene interact attractively with localized carriers from a flat Hubbard band. In the heavy fermion limit and dilute limit, this interplay leads to symmetry breaking crystalline phases stabilized not only by pure repulsion, but also by interlayer Coulomb attraction shaped by band topology. Using comprehensive Hartree Fock calculations, we uncover triangular, honeycomb, and kagome charge orders hosting different quantized anomalous Hall effects at moderate interlayer attraction. △ Less

Submitted 28 December, 2025; originally announced December 2025.

Comments: 8 pages, 5 figures. Comments are welcome

Electronic Phonons in a Moiré Electron Crystal

Authors: Yan Zhao, Yuhang Hou, Xiangbin Cai, Shihao Ru, Shunshun Yang, Yan Zhang, Xuran Dai, Qiuyu Shang, Abdullah Rasmita, Haiyang Pan, Kenji Watanabe, Takashi Taniguchi, Hongbin Cai, Hongyi Yu, Weibo Gao

Abstract: Collective quantum phenomena, such as the excitation of composite fermions1, spin waves2, and exciton condensation3,4, can emerge in strongly correlated systems like the fractional quantum Hall states5, spin liquids6, or excitonic insulators7. Two-dimensional (2D) moiré superlattices have emerged as a powerful platform for exploring such correlated phases and their associated collective excitation… ▽ More Collective quantum phenomena, such as the excitation of composite fermions1, spin waves2, and exciton condensation3,4, can emerge in strongly correlated systems like the fractional quantum Hall states5, spin liquids6, or excitonic insulators7. Two-dimensional (2D) moiré superlattices have emerged as a powerful platform for exploring such correlated phases and their associated collective excitations8,9. Specifically, electron crystals stabilized by longrange Coulomb interactions may host collective vibrational excitations emerging from electron correlations10, termed electronic phonons, which are fundamentally distinct from atomic lattice phonons. Despite theoretical prediction of their existence in moiré electron crystals11, direct experimental evidence has remained elusive. Here we report the observation of electronic phonons in the Mott insulating and stripe phases of a WS2/WSe2 moiré superlattice, achieved through light scattering measurements. The phonon energies, temperature and filling factor dependencies, along with theoretical modeling, corroborate their origin as collective vibrations of a correlated electron crystal. Polarization-resolved measurements further indicate rotational symmetry breaking in the Mott state. Notably, these electronic phonons exhibit strong tunability in energy, intensity, and polarization under external electric or magnetic fields, highlighting rich and controllable lattice dynamics of the electron crystal. These findings provide direct spectroscopic evidence for the electronic crystalline nature of correlated phases, opening avenues for probing and manipulating collective excitations in correlated electron systems. △ Less

Submitted 20 December, 2025; originally announced December 2025.

Comments: 31 pages, 4 main figures, 9 extended data figures

Revisiting Nishimori multicriticality through the lens of information measures

Authors: Zhou-Quan Wan, Xu-Dong Dai, Guo-Yi Zhu

Abstract: The quantum error correction threshold is closely related to the Nishimori physics of random statistical models. We extend quantum information measures such as coherent information beyond the Nishimori line and establish them as sharp indicators of phase transitions. We derive exact inequalities for several generalized measures, demonstrating that each attains its extremum along the Nishimori line… ▽ More The quantum error correction threshold is closely related to the Nishimori physics of random statistical models. We extend quantum information measures such as coherent information beyond the Nishimori line and establish them as sharp indicators of phase transitions. We derive exact inequalities for several generalized measures, demonstrating that each attains its extremum along the Nishimori line. Using a fermionic transfer matrix method, we compute these quantities in the 2d $\pm J$ random-bond Ising model-corresponding to a surface code under bit-flip noise-on system sizes up to $512$ and over $10^7$ disorder realizations. All critical points extracted from statistical and information-theoretic indicators coincide with high precision at $p_c=0.1092212(4)$, with the coherent information exhibiting the smallest finite-size effects. We further analyze the domain-wall free energy distribution and confirm its scale invariance at the multicritical point. △ Less

Submitted 4 November, 2025; originally announced November 2025.

Comments: 5+13 pages, 7 figures

Anomalous enhancement of magnetism by nonmagnetic doping in the honeycomb-lattice antiferromagnet ErOCl

Authors: Yanzhen Cai, Mingtai Xie, Jing Kang, Weizhen Zhuo, Wei Ren, Xijing Dai, Anmin Zhang, Jianting Ji, Feng Jin, Zheng Zhang, Qingming Zhang

Abstract: Tuning magnetic anisotropy through chemical doping is a powerful strategy for designing functional materials with enhanced magnetic properties. Here, we report an enhanced Er^3+ magnetic moment resulting from nonmagnetic Lu^3+ substitution in the honeycomb-lattice antiferromagnet ErOCl. Unlike the Curie-Weiss type divergence typically observed in diluted magnetic systems, our findings reveal a dis… ▽ More Tuning magnetic anisotropy through chemical doping is a powerful strategy for designing functional materials with enhanced magnetic properties. Here, we report an enhanced Er^3+ magnetic moment resulting from nonmagnetic Lu^3+ substitution in the honeycomb-lattice antiferromagnet ErOCl. Unlike the Curie-Weiss type divergence typically observed in diluted magnetic systems, our findings reveal a distinct enhancement of magnetization per Er^3+ ion under high magnetic fields, suggesting an unconventional mechanism. Structural analysis reveals that Lu^3+ doping leads to a pronounced contraction of the c axis, which is attributed to chemical pressure effects, while preserving the layered SmSI-type crystal structure with space group R-3m. High-resolution Raman spectroscopy reveals a systematic blueshift of the first and seventh crystalline electric field (CEF) excitations, indicating an increase in the axial CEF parameter B_2^0. This modification enhances the magnetic anisotropy along the c axis, leading to a significant increase in magnetization at low temperatures and under high magnetic fields, contrary to conventional expectations for magnetic dilution. Our work not only clarifies the intimate connection between magnetism and CEF in rare-earth compounds, but more importantly, it reveals a physical pathway to effectively tune magnetic anisotropy via anisotropic lattice distortion induced by chemical pressure. △ Less

Submitted 28 October, 2025; originally announced October 2025.

Comments: 12 pages, 4 figures

Journal ref: Physical Review B 112, 134448 (2025)

Interplay of ferromagnetism, nematicity and Fermi surface nesting in kagome flat band

Authors: Yuman He, Wentao Jiang, Siqi Wu, Xuzhe Ying, Berthold Jack, Xi Dai, Hoi Chun Po

Abstract: Recent experiment on Fe-doped CoSn has uncovered a series of correlated phases upon hole doping of the kagome flat bands. Among the phases observed, a nematic phase with a six- to two-fold rotation symmetry breaking is found to prevail over a wide doping and temperature range. Motivated by these observations, we investigate the interaction-driven phases realized in a kagome model with partially fi… ▽ More Recent experiment on Fe-doped CoSn has uncovered a series of correlated phases upon hole doping of the kagome flat bands. Among the phases observed, a nematic phase with a six- to two-fold rotation symmetry breaking is found to prevail over a wide doping and temperature range. Motivated by these observations, we investigate the interaction-driven phases realized in a kagome model with partially filled, weakly dispersing flat bands. Density-density interactions up to second-nearest neighbors are considered. We identify a close competition between ferromagnetic and nematic phases in our self-consistent Hartree-Fock calculations: while on-site interaction favors ferromagnetism, the sizable inter-sublattice interactions stabilize nematicity over a wide doping window. Competition from translational-symmetry-breaking phases is also considered. Overall, our results show that nematicity is a generic outcome of partially filled kagome flat bands and establish a minimal framework for understanding correlated flat-band phases. △ Less

Submitted 16 October, 2025; originally announced October 2025.

Comments: 6+3 pages, 5+1 figures

Electromagnetic responses of bilayer excitonic insulators

Authors: Yuelin Shao, Hao Shi, Xi Dai

Abstract: We investigate the electromagnetic responses of a bilayer excitonic insulators (EI) and identify two types of collective modes: (1) Two gapped plasmon modes couple to the layer symmetric gauge field. The transverse mode is nearly dispersionless in the long-wavelength limit, while the longitudinal mode, accounting for total charge fluctuations, has a linear dispersion with velocity proportional t… ▽ More We investigate the electromagnetic responses of a bilayer excitonic insulators (EI) and identify two types of collective modes: (1) Two gapped plasmon modes couple to the layer symmetric gauge field. The transverse mode is nearly dispersionless in the long-wavelength limit, while the longitudinal mode, accounting for total charge fluctuations, has a linear dispersion with velocity proportional to two dimensional (2D) electrical polarizability. (2) A gapless phase (Goldstone) mode and a gapped amplitude mode, associated with the fluctuations of EI order parameter, couple to the layer antisymmetric gauge field. In the long-wavelength limit, the Goldstone mode exhibits linear dispersion with velocity inversely proportional to the square root of exciton compressibility, representing the first sound mode of the exciton condensate Significantly, its linear dispersion yields a cubic frequency dependence of the real admittance in microwave impedance microscopy (MIM), providing a method to detect the Goldstone mode directly. △ Less

Submitted 2 September, 2025; originally announced September 2025.

Hamiltonian parameter inference from resonant inelastic x-ray scattering with active learning

Authors: Marton K. Lajer, Xin Dai, Kipton Barros, Matthew R. Carbone, S. Johnston, M. P. M. Dean

Abstract: Identifying model Hamiltonians is a vital step toward creating predictive models of materials. Here, we combine Bayesian optimization with the EDRIXS numerical package to infer Hamiltonian parameters from resonant inelastic X-ray scattering (RIXS) spectra within the single atom approximation. To evaluate the efficacy of our method, we test it on experimental RIXS spectra of NiPS3, NiCl2, Ca3LiOsO6… ▽ More Identifying model Hamiltonians is a vital step toward creating predictive models of materials. Here, we combine Bayesian optimization with the EDRIXS numerical package to infer Hamiltonian parameters from resonant inelastic X-ray scattering (RIXS) spectra within the single atom approximation. To evaluate the efficacy of our method, we test it on experimental RIXS spectra of NiPS3, NiCl2, Ca3LiOsO6, and Fe2O3, and demonstrate that it can reproduce results obtained from hand-fitted parameters to a precision similar to expert human analysis while providing a more systematic mapping of parameter space. Our work provides a key first step toward solving the inverse scattering problem to extract effective multi-orbital models from information-dense RIXS measurements, which can be applied to a host of quantum materials. We also propose atomic model parameter sets for two materials, Ca3LiOsO6 and Fe2O3, that were previously missing from the literature. △ Less

Submitted 20 October, 2025; v1 submitted 21 July, 2025; originally announced July 2025.

Comments: 15 pages plus supplementary information

Journal ref: M. Lajer et al., Phys. Rev. B 112, 155167 (2025)

Spin-polarized triplet excitonic insulators in Ta3X8 (X=I, Br) monolayers

Authors: Haohao Sheng, Jingyu Yao, Sheng Zhang, Quansheng Wu, Zhong Fang, Xi Dai, Hongming Weng, Zhijun Wang

Abstract: Bose-Einstein condensation of spin-polarized triplet excitons can give rise to an intriguing spin supercurrent, enabling experimental detection of exciton condensation. In this work, we predict that Ta3X8 (X=I, Br) ferromagnetic monolayers are spin-polarized triplet excitonic insulators (EIs), based on the systematic first-principles GW calculations coupled with the Bethe-Salpeter equation (GW+BSE… ▽ More Bose-Einstein condensation of spin-polarized triplet excitons can give rise to an intriguing spin supercurrent, enabling experimental detection of exciton condensation. In this work, we predict that Ta3X8 (X=I, Br) ferromagnetic monolayers are spin-polarized triplet excitonic insulators (EIs), based on the systematic first-principles GW calculations coupled with the Bethe-Salpeter equation (GW+BSE). The single-particle calculations of spin-polarized band structures reveal that these monolayers are bipolar magnetic semiconductors, where the highest valence band and the lowest conduction band possess opposite spin polarization. The two low-energy bands, primarily originating from Ta $d_{z^2}$ orbitals, are almost flat. The same-orbital parity and opposite-spin natures of the band-edge states effectively suppress dielectric screening, promoting the emergence of the EI state. The GW+BSE calculations reveal that the binding energy of the lowest-energy exciton is 1.499 eV for Ta3I8 monolayer and 1.986 eV for Ta3Br8 monolayer. Since both values exceed the respective GW band gaps, these results indicate a strong excitonic instability in these monolayers. A wavefunction analysis confirms that the lowest-energy exciton is a tightly bound Frenkel-like state, exhibiting a spin-polarized triplet nature with $S_z=1$. Our findings establish a valuable material platform for investigating spin-polarized triplet EIs, offering promising potential for spintronic applications. △ Less

Submitted 23 June, 2025; originally announced June 2025.

Crystal structure prediction with host-guided inpainting generation and foundation potentials

Authors: Peichen Zhong, Xinzhe Dai, Bowen Deng, Gerbrand Ceder, Kristin A. Persson

Abstract: Unconditional crystal structure generation with diffusion models faces challenges in identifying symmetric crystals as the unit cell size increases. We present the Crystal Host-Guided Generation (CHGGen) framework to address this challenge through conditional generation using an inpainting method, which optimizes a fraction of atomic positions within a predefined and symmetrized host structure to… ▽ More Unconditional crystal structure generation with diffusion models faces challenges in identifying symmetric crystals as the unit cell size increases. We present the Crystal Host-Guided Generation (CHGGen) framework to address this challenge through conditional generation using an inpainting method, which optimizes a fraction of atomic positions within a predefined and symmetrized host structure to improve the success rate for symmetric structure generation. By integrating inpainting structure generation with a foundation potential for structure optimization, we demonstrate the method on the ZnS-P$_2$S$_5$ and Li-Si chemical systems, where the inpainting method generates a higher fraction of symmetric structures than unconditional generation. The practical significance of CHGGen extends to enabling the structural modification of crystal structures, particularly for systems with partial occupancy or intercalation chemistry. The inpainting method also allows for seamless integration with other generative models, providing a versatile framework for accelerating materials discovery. △ Less

Submitted 6 September, 2025; v1 submitted 23 April, 2025; originally announced April 2025.

Asymmetric real topology of conduction and valence bands

Authors: J. X. Dai, Chen Zhang, Y. X. Zhao

Abstract: Previously, it was believed that conduction and valence bands exhibit a symmetry: They possess opposite topological invariants (e.g., the Chern numbers of conduction and valence bands for the Chern insulator are $\pm C$). However, we present a counterexample: The second Stiefel-Whitney numbers for conduction and valence bands over the Klein bottle may be asymmetric, with one being nontrivial while… ▽ More Previously, it was believed that conduction and valence bands exhibit a symmetry: They possess opposite topological invariants (e.g., the Chern numbers of conduction and valence bands for the Chern insulator are $\pm C$). However, we present a counterexample: The second Stiefel-Whitney numbers for conduction and valence bands over the Klein bottle may be asymmetric, with one being nontrivial while the other trivial. Here, the Stiefel-Whitney classes are the characteristic classes for real Bloch functions under $PT$ symmetry with $(PT)^2=1$, and the Klein bottle is the momentum-space unit under the projective anticommutation relation of the mirror reflection reversing $x$ and the translation along the $y$ direction. The asymmetry originates from the algebraic difference of real cohomology classes over the Klein bottle and torus. This discovery is rooted in the foundation of topological band theory, and has the potential to fundamentally refresh our current understanding of topological phases. △ Less

Submitted 15 July, 2025; v1 submitted 13 April, 2025; originally announced April 2025.

Journal ref: Phys. Rev. B 112, 035134(2025)

Catalight -- an open source automated photocatalytic reactor package illustrated through plasmonic acetylene hydrogenation

Authors: B. B. Bourgeois, A. X. Dai, C. C. Carlin, L. Yuan, A. Al-Zubeidi, W-H. Cheng, D. F. Swearer, J. A. Dionne

Abstract: An open-source and modular Python package, Catalight, is developed and demonstrated to automate (photo)catalysis measurements. (Photo)catalysis experiments require studying several parameters to evaluate performance, including temperature, gas flow rate and composition, illumination power, and spectral profile. Catalight orchestrates measurements over this complicated parameter space and systemati… ▽ More An open-source and modular Python package, Catalight, is developed and demonstrated to automate (photo)catalysis measurements. (Photo)catalysis experiments require studying several parameters to evaluate performance, including temperature, gas flow rate and composition, illumination power, and spectral profile. Catalight orchestrates measurements over this complicated parameter space and systematically stores, analyzes, and visualizes the resulting data. To showcase the capabilities of Catalight, we perform an automated apparent activation barrier measurement of acetylene hydrogenation over a plasmonic AuPd catalyst on Al2O3 support, simultaneously varying laser power, wavelength, and temperature in a multi-day experiment controlled by a simple Python script. Our chemical results unexpectedly show an increased activation barrier upon light excitation, contrary to previous findings for other plasmonic reactions and catalysts. We show that the reaction rate order with respect to both acetylene and hydrogen is unchanged upon illumination, suggesting that molecular surface coverage is not changing under light excitation. By analyzing the inhomogeneity of the laser induced heating, we attribute these results to a partial photothermal effect combined with a photochemical/hot electron driven mechanism. Our findings highlight the capabilities of a new experiment automation tool; explore the photocatalytic mechanism for an industrially relevant reaction; and identify systematic sources of error in canon photocatalysis experimental procedures. △ Less

Submitted 9 April, 2025; originally announced April 2025.

Realizing a topological diode effect on the surface of a topological Kondo insulator

Authors: Jiawen Zhang, Zhenqi Hua, Chengwei Wang, Michael Smidman, David Graf, Sean Thomas, Priscila F. S. Rosa, Steffen Wirth, Xi Dai, Peng Xiong, Huiqiu Yuan, Xiaoyu Wang, Lin Jiao

Abstract: Introducing the concept of topology into material science has sparked a revolution from classic electronic and optoelectronic devices to topological quantum devices. The latter has potential for transferring energy and information with unprecedented efficiency. Here, we demonstrate a topological diode effect on the surface of a three-dimensional material, SmB6, a candidate topological Kondo insula… ▽ More Introducing the concept of topology into material science has sparked a revolution from classic electronic and optoelectronic devices to topological quantum devices. The latter has potential for transferring energy and information with unprecedented efficiency. Here, we demonstrate a topological diode effect on the surface of a three-dimensional material, SmB6, a candidate topological Kondo insulator. The diode effect is evidenced by pronounced rectification and photogalvanic effects under electromagnetic modulation and radiation at radio frequency. Our experimental results and modeling suggest that these prominent effects are intimately tied to the spatially inhomogeneous formation of topological surface states (TSS) at the intermediate temperature. This work provides a manner of breaking the mirror symmetry (in addition to the inversion symmetry), resulting in the formation of pn-junctions between puddles of metallic TSS. This effect paves the way for efficient current rectifiers or energy-harvesting devices working down to radio frequency range at low temperature, which could be extended to high temperatures using other topological insulators with large bulk gap. △ Less

Submitted 25 March, 2025; originally announced March 2025.

Comments: 10 pages, 4 figures; SI is included in the published version

Journal ref: PNAS, 122, e2417709122 (2025)

Ultra-Stable Ferrimagnetic Second-Order Topological Insulator in 2D Metal-Organic Framework

Authors: Meijun Wang, Yong-An Zhong, Lei Jin, Ying Liu, Xuefang Dai, Guodong Liu, Xiaoming Zhang

Abstract: Two-dimensional (2D) magnetic second-order topological insulators (SOTIs) exhibit distinct topological phases characterized by spin-polarized zero-dimensional (0D) corner states, which have garnered significant interest. However, 2D ferrimagnetic (FiM) SOTIs, particularly those that simultaneously exhibit ultra-stable corner states, are still lacking. Here, based on first-principles calculations a… ▽ More Two-dimensional (2D) magnetic second-order topological insulators (SOTIs) exhibit distinct topological phases characterized by spin-polarized zero-dimensional (0D) corner states, which have garnered significant interest. However, 2D ferrimagnetic (FiM) SOTIs, particularly those that simultaneously exhibit ultra-stable corner states, are still lacking. Here, based on first-principles calculations and theoretical analysis, we reveal such SOTI state in a 2D metal-organic framework (MOF) material, Cr(pyz)2 (pyz = pyrazine). This material exhibits FiM ground state with an easy axis aligned along [001] direction. It hosts a nontrivial real Chern number in the spin-up channel, enabled by PT symmetry, with 0D corner states observable in disk. In contrast, the spin-down channel exhibits a trivial gapped bulk state. Notably, the topological corner states in monolayer Cr(pyz)2 show high robustness, even if the symmetries are broken by introducing defects, the corner states persist. We also considered other external perturbations, including uniaxial/biaxial strain, ligand rotation, and electric fields, the corner states still remain stable. Even more, the energy positions of the corner states are also nearly unchanged. This work is the first to identify ultra-stable FiM SOTI state in the MOF system, and provide an ideal platform for future experimental investigations and applications in spintronic devices. △ Less

Submitted 21 February, 2025; originally announced February 2025.

Comments: 7 pages, 5 figures

A stable phase-locking-free single beam optical lattice with multiple configurations

Authors: Yirong Wang, Xiaoyu Dai, Xue Zhao, Guangren Sun, Kuiyi Gao, Wei Zhang

Abstract: Optical lattices formed by interfering laser beams are widely used to trap and manipulate atoms for quantum simulation, metrology, and computation. To stabilize optical lattices in experiments, it is usually challenging to implement delicate phase-locking systems with complicated optics and electronics to reduce the relative phase fluctuation of multiple laser beams. Here we report a phase-locking… ▽ More Optical lattices formed by interfering laser beams are widely used to trap and manipulate atoms for quantum simulation, metrology, and computation. To stabilize optical lattices in experiments, it is usually challenging to implement delicate phase-locking systems with complicated optics and electronics to reduce the relative phase fluctuation of multiple laser beams. Here we report a phase-locking-free scheme to implement optical lattices by passing a single laser beam through a prism with n-fold symmetric facets and large apex angles. The scheme ensures a stable optical lattice since the interference occurs among different deflected parts of a single laser beam without any moving component. Various lattice configurations, including a triangular lattice and a quasi-crystal lattice with ten-fold symmetry are demonstrated. In both cases, stability measurements show a change of lattice constant in less than 1.14%, and a drift of lattice position in less than 1.61%. △ Less

Submitted 3 January, 2025; originally announced January 2025.

Journal ref: Rev. Sci. Instrum. 96, 123202 (2025)

Two-dimensional moiré phonon polaritons

Authors: Hao Shi, Chu Li, Ding Pan, Xi Dai

Abstract: Phonon polaritons (PhPs) are hybrid light-matter modes. We investigate them in two-dimensional (2D) materials with twisted moiré structures, revealing that the moiré potential creates a new class of `moiré PhPs'. These exhibit a fundamental spectral reconstruction into multiple branches and, crucially, electromagnetic wavefunctions that are nano-patterned by the superlattice. Through numerical sim… ▽ More Phonon polaritons (PhPs) are hybrid light-matter modes. We investigate them in two-dimensional (2D) materials with twisted moiré structures, revealing that the moiré potential creates a new class of `moiré PhPs'. These exhibit a fundamental spectral reconstruction into multiple branches and, crucially, electromagnetic wavefunctions that are nano-patterned by the superlattice. Through numerical simulations based on realistic lattice models, we confirm the existence of these intriguing modes. The inherent nanoscale structuring produces a robust, spatially varying near-field response, establishing moiré superlattices as a platform for engineering light-matter interactions. △ Less

Submitted 8 September, 2025; v1 submitted 31 December, 2024; originally announced January 2025.

Journal ref: Nano Lett. 25, 15460 (2025)

Universal Moiré-Model-Building Method without Fitting: Application to Twisted MoTe$_2$ and WSe$_2$

Authors: Yan Zhang, Hanqi Pi, Jiaxuan Liu, Wangqian Miao, Ziyue Qi, Nicolas Regnault, Hongming Weng, Xi Dai, B. Andrei Bernevig, Quansheng Wu, Jiabin Yu

Abstract: We develop a comprehensive method to construct analytical continuum models for moiré systems directly from first-principle calculations without any parameter fitting. The core idea of this method is to interpret the terms in the continuum model as a basis, allowing us to determine model parameters as coefficients of this basis through Gram-Schmidt orthogonalization. We apply our method to twisted… ▽ More We develop a comprehensive method to construct analytical continuum models for moiré systems directly from first-principle calculations without any parameter fitting. The core idea of this method is to interpret the terms in the continuum model as a basis, allowing us to determine model parameters as coefficients of this basis through Gram-Schmidt orthogonalization. We apply our method to twisted MoTe$_2$ and WSe$_2$ with twist angles ranging from 2.13$^\circ$ to 3.89$^\circ$, producing continuum models that exhibit excellent agreement with both energy bands and wavefunctions obtained from first-principles calculations. We further propose a strategy to integrate out the higher-energy degrees of freedom to reduce the number of the parameters in the model without sacrificing the accuracy for low-energy bands. Our findings reveal that decreasing twist angles typically need an increasing number of harmonics in the moiré potentials to accurately replicate first-principles results. We provide parameter values for all derived continuum models, facilitating further robust many-body calculations. Our approach is general and applicable to any commensurate moiré materials accessible by first-principles calculations. △ Less

Submitted 12 November, 2024; originally announced November 2024.

Comments: 14+47 pages, 5+8 figures, 20 tables

Crystalline electric field excitations and their nonlinear splitting under magnetic fields in YbOCl

Authors: Yanzhen Cai, Wei Ren, Xijing Dai, Jing Kang, Weizhen Zhuo, Mingtai Xie, Anmin Zhang, Jianting Ji, Feng Jin, Zheng Zhang, Qingming Zhang

Abstract: Recently reported van der Waals layered honeycomb rare-earth chalcohalides REChX (RE = rare earth, Ch = chalcogen, and X = halogen) are considered to be promising Kitaev spin liquid (KSL) candidates. The high-quality single crystals of YbOCl, a representative member of the family with an effective spin of 1/2, are available now. The crystalline electric field (CEF) excitations in a rare-earth spin… ▽ More Recently reported van der Waals layered honeycomb rare-earth chalcohalides REChX (RE = rare earth, Ch = chalcogen, and X = halogen) are considered to be promising Kitaev spin liquid (KSL) candidates. The high-quality single crystals of YbOCl, a representative member of the family with an effective spin of 1/2, are available now. The crystalline electric field (CEF) excitations in a rare-earth spin system are fundamentally important for understanding both finite-temperature and ground-state magnetism, but remain unexplored in YbOCl so far. In this paper, we conduct a comprehensive Raman scattering study to unambiguously identify the CEF excitations in YbOCl and determine the CEF parameters and wave functions. Our Raman experiments further reveal the anomalous nonlinear CEF splitting under magnetic fields. We have grown single crystals of YbOCl, the nonmagnetic LuOCl, and the diluted magnetic Lu_{0.86}Yb_{0.14}OCl to make a completely comparative investigation. Polarized Raman spectra on the samples at 1.8 K allow us to clearly assign all the Raman-active phonon modes and explicitly identify the CEF excitations in YbOCl. The CEF excitations are further examined using temperature-dependent Raman measurements and careful symmetry analysis based on Raman tensors related to CEF excitations. By applying the CEF Hamiltonian to the experimentally determined CEF excitations, we extract the CEF parameters and eventually determine the CEF wave functions. The study experimentally pins down the CEF excitations in the Kitaev compound YbOCl and sets a foundation for understanding its finite-temperature magnetism and exploring the possible nontrivial spin ground state. △ Less

Submitted 24 October, 2024; v1 submitted 24 October, 2024; originally announced October 2024.

Comments: 11 pages, 5 figures

Journal ref: Phys. Rev. Research 6, 043061 (2024)

Incommensurate Transverse Peierls Transition

Authors: F. Z. Yang, K. F. Luo, Weizhe Zhang, Xiaoyu Guo, W. R. Meier, H. Ni, H. X. Li, P. Mercado Lozano, G. Fabbris, A. H. Said, C. Nelson, T. T. Zhang, A. F. May, M. A. McGuire, R. Juneja, L. Lindsay, H. N. Lee, J. -M. Zuo, M. F. Chi, X. Dai, Liuyan Zhao, H. Miao

Abstract: In one-dimensional quantum materials, conducting electrons and the underlying lattices can undergo a spontaneous translational symmetry breaking, known as Peierls transition. For nearly a century, the Peierls transition has been understood within the paradigm of electron-electron interactions mediated by longitudinal acoustic phonons. This classical picture has recently been revised in topological… ▽ More In one-dimensional quantum materials, conducting electrons and the underlying lattices can undergo a spontaneous translational symmetry breaking, known as Peierls transition. For nearly a century, the Peierls transition has been understood within the paradigm of electron-electron interactions mediated by longitudinal acoustic phonons. This classical picture has recently been revised in topological semimetals, where transverse acoustic phonons can couple with conducting p-orbital electrons and give rise to an unconventional Fermi surface instability, dubbed the transverse Peierls transition (TPT). Most interestingly, the TPT induced lattice distortions can further break rotation or mirror/inversion symmetries, leading to nematic or chiral charge density waves (CDWs). Quantum materials that host the TPT, however, have not been experimentally established. Here, we report the experimental discovery of an incommensurate TPT in the tetragonal Dirac semimetal EuAl$_4$. Using inelastic x-ray scattering with meV resolution, we observe the complete softening of a transverse acoustic phonon at the CDW wavevector upon cooling, whereas the longitudinal acoustic phonon is nearly unchanged. Combining with first principles calculations, we show that the incommensurate CDW wavevector matches the calculated charge susceptibility peak and connects the nested Dirac bands with Al 3$p_{x}$ and 3$p_{y}$ orbitals. Supplemented by second harmonic generation measurements, we show that the CDW induced lattice distortions break all vertical and diagonal mirrors whereas the four-fold rotational symmetry is retained below the CDW transition. Our observations strongly suggest a chiral CDW in EuAl$_4$ and highlight the TPT as a new avenue for chiral quantum states. △ Less

Submitted 14 October, 2024; originally announced October 2024.

Comments: Supplementary materials are available upon request

Identifying Bridges from Asymmetric Load-Bearing Structures in Tapped Granular Packings

Authors: Chijin Zhou, Shuyang Zhang, Xueliang Dai, Yixin Cao, Ye Yuan, Chengjie Xia, Zhikun Zeng, Yujie Wang

Abstract: Using high-resolution x-ray tomography, we experimentally investigate the bridge structures in tapped granular packings composed of particles with varying friction coefficients. We find that gravity can induce subtle structural changes on the load-bearing contacts, allowing us to identify the correct load-bearing contacts based on structural information alone. Using these identified load-bearing c… ▽ More Using high-resolution x-ray tomography, we experimentally investigate the bridge structures in tapped granular packings composed of particles with varying friction coefficients. We find that gravity can induce subtle structural changes on the load-bearing contacts, allowing us to identify the correct load-bearing contacts based on structural information alone. Using these identified load-bearing contacts, we investigate the cooperative bridge structures which are mechanical backbones of the system. We characterize the geometric properties of these bridges and find that their cooperativity increases as the packing fraction decreases. The knowledge of bridges can enhance our understanding of the rheological properties of granular materials. △ Less

Submitted 26 September, 2024; originally announced September 2024.

Comments: 21 pages, 5 figures

Artificial moiré engineering for an ideal BHZ model

Authors: Wangqian Miao, Arman Rashidi, Xi Dai

Abstract: We demonstrate that (001) grown Cd3As2 thin films with a superlattice-patterned gate can potentially realize the moiré Bernevig-Hughes-Zhang (BHZ) model. Our calculations identify the parameterization region necessary to achieve topological flat mini-bands with a C4z symmetric and a C6z symmetric potential. Additionally, we show that a spin-polarized state can serve as the minimal platform for hos… ▽ More We demonstrate that (001) grown Cd3As2 thin films with a superlattice-patterned gate can potentially realize the moiré Bernevig-Hughes-Zhang (BHZ) model. Our calculations identify the parameterization region necessary to achieve topological flat mini-bands with a C4z symmetric and a C6z symmetric potential. Additionally, we show that a spin-polarized state can serve as the minimal platform for hosting the moiré induced quantum anomalous Hall effect, supported by Hartree Fock interaction kernel analysis and self-consistent mean field calculations. △ Less

Submitted 13 September, 2024; originally announced September 2024.

Comments: 10 pages, 10 figures

Cascade of strongly correlated quantum states in a partially filled kagome flat band

Authors: Caiyun Chen, Jiangchang Zheng, Yuman He, Xuzhe Ying, Soumya Sankar, Luanjing Li, Yizhou Wei, Xi Dai, Hoi Chun Po, Berthold Jäck

Abstract: Coulomb interactions among charge carriers that occupy an electronic flat band have a profound impact on the macroscopic properties of materials. At sufficient strength, these interactions can give rise to captivating phenomena such as quantum criticality, Mott-Hubbard states, and unconventional superconductivity. The appearance of these characteristics sensitively depends on the number of electro… ▽ More Coulomb interactions among charge carriers that occupy an electronic flat band have a profound impact on the macroscopic properties of materials. At sufficient strength, these interactions can give rise to captivating phenomena such as quantum criticality, Mott-Hubbard states, and unconventional superconductivity. The appearance of these characteristics sensitively depends on the number of electrons occupying the flat band states. In this work, we present experimental evidence obtained from scanning tunneling microscopy measurements for a cascade of strongly correlated states appearing in the partially occupied kagome flat bands of Co$_{1-x}$Fe$_x$Sn whose filling can be controlled by the Fe-doping level $x$. At elevated temperatures ($T\geq16\,K$), we detect a nematic electronic state across a broad doping range $0.05<x<0.25$. The comparison with model calculations reveals that strong Coulomb interactions ($U>100\,$meV) blend the states of two $3d$-orbital derived flat bands and impart a nematic order parameter. This state serves as the parent phase of a strongly correlated phase diagram: At lower temperatures $T<16\,$K, we find spectroscopic evidence for an orbital-selective Mott state enabled by the $3d$-orbital degeneracy of the Co atom. This state can only be detected in samples with ideal Fe doping ($x=0.17$) and descends into pseudogap phases upon electron and hole doping. At $T<8\,$K, the pseudogap phase evolves into another nematic low temperature state. Our observations demonstrate that the electronic ground state of a kagome flat band depends on the complex interplay between strong Coulomb repulsion, $3d$-orbital degeneracy, and flat band filling fraction at different temperatures. △ Less

Submitted 10 September, 2024; originally announced September 2024.

Comments: 13 pages, 5 figures

Drone based superconducting single photon detection system with detection efficiency more than 90%

Authors: Ruoyan Ma, Zhimin Guo, Dai Chen, Xiaojun Dai, You Xiao, ChengJun Zhang, Jiamin Xiong, Jia Huang, Xingyu Zhang, Xiaoyu Liu, Liangliang Rong, Hao Li, Xiaofu Zhang, Lixing You

Abstract: Bounded by the size, weight, and power consumption (SWaP) of conventional superconducting single photon detectors (SSPD), applications of SSPDs were commonly confined in the laboratory. However, booming demands for high efficiency single photon detector incorporated with avionic platforms arise with the development of remote imaging and sensing or long-haul quantum communication without topographi… ▽ More Bounded by the size, weight, and power consumption (SWaP) of conventional superconducting single photon detectors (SSPD), applications of SSPDs were commonly confined in the laboratory. However, booming demands for high efficiency single photon detector incorporated with avionic platforms arise with the development of remote imaging and sensing or long-haul quantum communication without topographical constraints. We herein designed and manufactured the first drone based SSPD system with a SDE as high as 91.8%. This drone based SSPD system is established with high performance NbTiN SSPDs, self-developed miniature liquid helium dewar, and homemade integrated electric setups, which is able to be launched in complex topographical conditions. Such a drone based SSPD system may open the use of SSPDs for applications that demand high-SDE in complex environments. △ Less

Submitted 11 August, 2024; originally announced August 2024.

Two-dimensional Weyl nodal-line semimetal and antihelical edge states in a modified Kane-Mele model

Authors: Xiaokang Dai, Pei-Hao Fu, Yee Sin Ang, Qinjun Chen

Abstract: The Kane-Mele model has been modified to achieve versatile topological phases. Previous work [Phys. Rev. Lett. 120, 156402 (2018)] introduced a staggered intrinsic spin-orbit coupling effect to generate pseudohelical edge states, with Rashba spin-orbit coupling facilitating spin flips in alternating sublattices. Our study demonstrates that, in the absence of Rashba spin-orbit coupling, the modifie… ▽ More The Kane-Mele model has been modified to achieve versatile topological phases. Previous work [Phys. Rev. Lett. 120, 156402 (2018)] introduced a staggered intrinsic spin-orbit coupling effect to generate pseudohelical edge states, with Rashba spin-orbit coupling facilitating spin flips in alternating sublattices. Our study demonstrates that, in the absence of Rashba spin-orbit coupling, the modified Kane-Mele model with staggered intrinsic spin-orbit coupling evolves into a $Z_{2}$ class topological metal, specifically a two-dimensional Weyl nodal-line semimetal. In a nanoribbon geometry, we predict the emergence of antihelical edge states, which support spin-polarized currents flowing in the same direction along parallel boundaries. Unlike pseudohelical edge states, antihelical edge states can be viewed as a superposition of two antichiral edge states related by time-reversal symmetry. However, the spin Hall conductance from antihelical edge states is not quantized due to the presence of gapless bulk states. Additionally, we examine the robustness of helical, pseudohelical, and antihelical edge states in the presence of nonmagnetic disorders, highlighting the particular fragility of antihelical edge states. Our findings enhance the understanding of the modified Kane-Mele model, providing new insights into its topological properties. △ Less

Submitted 11 August, 2024; v1 submitted 8 August, 2024; originally announced August 2024.

Comments: 10 pages, 8 figures

Observation of Ferromagnetic Phase in the Second Moiré Band of Twisted MoTe2

Authors: Liheng An, Haiyang Pan, Wen-Xuan Qiu, Naizhou Wang, Shihao Ru, Qinghai Tan, Xuran Dai, Xiangbin Cai, Qiuyu Shang, Xiufang Lu, Hao Jiang, Xiaodan Lyu, Kenji Watanabe, Takashi Taniguchi, Fengcheng Wu, Wei-bo Gao

Abstract: Flat bands and electron correlation in moiré lattices give rise to many exotic phases, including Mott insulators, superconductivity, and topological states. Within the first moiré band, integer and fractional quantum anomalous Hall effects have been observed in twisted bilayer MoTe2 (tMoTe2) at one hole doping and fractional doping per moiré unit cell, respectively. When the second moiré band is f… ▽ More Flat bands and electron correlation in moiré lattices give rise to many exotic phases, including Mott insulators, superconductivity, and topological states. Within the first moiré band, integer and fractional quantum anomalous Hall effects have been observed in twisted bilayer MoTe2 (tMoTe2) at one hole doping and fractional doping per moiré unit cell, respectively. When the second moiré band is fully hole doped, quantum spin Hall insulator has also been reported in tMoTe2 at a certain twist angle. Exotic topological states together with ferromagnetic (FM) states in the high moiré band can potentially exist as well. In this study, we report the observation of a FM phase in the second moiré band in tMoTe2. The FM phase can be tuned by both the doping level and displacement field. At filling around 2.58 holes per moiré unit cell, the FM phase reaches a Curie temperature of 3.5 K. A large displacement field can suppress the FM phase, like the FM phase at the filling of -1. Our results demonstrate the realization of time-reversal symmetry-breaking states in the higher moiré bands in tMoTe2. △ Less

Submitted 18 July, 2024; originally announced July 2024.

Comments: Main text: 13 pages, 5 figures. Supplementary: 11 pages, 15 figures

Journal ref: Nature Communications volume 16, Article number: 5131 (2025)

Link between cascade transitions and correlated Chern insulators in magic-angle twisted bilayer graphene

Authors: Qianying Hu, Shu Liang, Xinheng Li, Hao Shi, Xi Dai, Yang Xu

Abstract: Chern insulators are topologically non-trivial states of matter characterized by incompressible bulk and chiral edge states. Incorporating topological Chern bands with strong electronic correlations provides a versatile playground for studying emergent quantum phenomena. In this study, we resolve the correlated Chern insulators (CCIs) in magic-angle twisted bilayer graphene (MATBG) through Rydberg… ▽ More Chern insulators are topologically non-trivial states of matter characterized by incompressible bulk and chiral edge states. Incorporating topological Chern bands with strong electronic correlations provides a versatile playground for studying emergent quantum phenomena. In this study, we resolve the correlated Chern insulators (CCIs) in magic-angle twisted bilayer graphene (MATBG) through Rydberg exciton sensing spectroscopy, and unveil their direct link with the zero-field cascade features in the electronic compressibility. The compressibility minima in the cascade are found to deviate substantially from nearby integer fillings (by $Δν$) and coincide with the onsets of CCIs in doping densities, yielding a quasi-universal relation $B_c$=$Φ_0Δν/C$ (onset magnetic field $B_c$, magnetic flux quantum $Φ_0$ and Chern number $C$). We suggest these onsets lie on the intersection where the integer filling of localized "f-orbitals" and Chern bands are simultaneously reached. Our findings update the field-dependent phase diagram of MATBG and directly support the topological heavy fermion model. △ Less

Submitted 12 June, 2024; originally announced June 2024.

Comments: 24 pages, 4 figures, supplementary material

Topological classification for chiral symmetry with non-equal sublattices

Authors: J. X. Dai, Y. X. Zhao

Abstract: Chiral symmetry on bipartite lattices with different numbers of $A$-sites and $B$-sites is exceptional in condensed matter, as it gives rise to zero-energy flat bands. Crystalline systems featuring chiral symmetry with non-equal sublattices include Lieb lattices, dice lattices, and particularly Moiré systems, where interaction converts the flat bands into fascinating many-body phases. In this work… ▽ More Chiral symmetry on bipartite lattices with different numbers of $A$-sites and $B$-sites is exceptional in condensed matter, as it gives rise to zero-energy flat bands. Crystalline systems featuring chiral symmetry with non-equal sublattices include Lieb lattices, dice lattices, and particularly Moiré systems, where interaction converts the flat bands into fascinating many-body phases. In this work, we present a comprehensive classification theory for chiral symmetry with non-equal sublattices. First, we identify the classifying spaces as Stiefel manifolds and derive the topological classification table. Then, we extend the symmetry by taking $\mathcal{PT}$ symmetry into account, and ultimately obtain three symmetry classes corresponding to complex, real, and quaternionic Stiefel manifolds, respectively. Finally, we apply our theory to clarify the topological invariant for $\mathcal{PT}$-invariant Moiré systems and construct physical models with Lieb and dice lattice structures to demonstrate our theory. Our work establishes the theoretical foundation of topological phases protected by chiral symmetries with non-equal sublattices. △ Less

Submitted 24 May, 2024; originally announced May 2024.

Comments: 18 pages, 6 figures

An efficient method to generate near-ideal hollow beams of different shapes for box potential of quantum gases

Authors: Tongtong Ren, Yirong Wang, Xiaoyu Dai, Xiaoxu Gao, Guangren Sun, Xue Zhao, Kuiyi Gao, Zhiyue Zheng, Wei Zhang

Abstract: Ultracold quantum gases are usually prepared in conservative traps for quantum simulation experiments. The atomic density inhomogeneity, together with the consequent position-dependent energy and time scales of cold atoms in traditional harmonic traps, makes it difficult to manipulate and detect the sample at a better level. These problems are partially solved by optical box traps of blue-detuned… ▽ More Ultracold quantum gases are usually prepared in conservative traps for quantum simulation experiments. The atomic density inhomogeneity, together with the consequent position-dependent energy and time scales of cold atoms in traditional harmonic traps, makes it difficult to manipulate and detect the sample at a better level. These problems are partially solved by optical box traps of blue-detuned hollow beams. However, generating a high-quality hollow beam with high light efficiency for the box trap is challenging. Here, we present a scheme that combines the fixed optics, including axicons and prisms, to pre-shape a Gaussian beam into a hollow beam, with a digital micromirror device (DMD) to improve the quality of the hollow beam further, providing a nearly ideal optical potential of various shapes for preparing highly homogeneous cold atoms. The highest power-law exponent of potential walls can reach a value over 100, and the light efficiency from a Gaussian to a hollow beam is also improved compared to direct optical shaping by a mask or a DMD. Combined with a one-dimensional optical lattice, a nearly ideal two-dimensional uniform quantum gas with different geometrical boundaries can be prepared for exploring quantum many-body physics to an unprecedented level. △ Less

Submitted 25 April, 2024; originally announced April 2024.

Journal ref: Rev. Sci. Instrum. 95, 083202 (2024)

Giant High-order Nonlinear and Nonreciprocal Electrical Transports Induced by Valley Flipping in Bernal Bilayer Graphene

Authors: Yuelin Shao, Xi Dai

Abstract: We investigate the electrical transport properties of the mini-valley polarized state proposed recently in slightly doped Bernal Bilayer Graphene (BLG) in large electric displacement fields. By minimizing the Hartree-Fock energy functional, we first confirm the appearance of mini-valley polarized phase. At the low carrier doping regime, the 1-pocket state will be stabilized where only one of the t… ▽ More We investigate the electrical transport properties of the mini-valley polarized state proposed recently in slightly doped Bernal Bilayer Graphene (BLG) in large electric displacement fields. By minimizing the Hartree-Fock energy functional, we first confirm the appearance of mini-valley polarized phase. At the low carrier doping regime, the 1-pocket state will be stabilized where only one of the trigonal-wrapping-induced Fermi pockets near the atomic-valley center is filled. Then we study the electrical transport of the 1-pocket state by solving the Boltzmann equation. We find that the valley polarization could be easily flopped by an in-plane electrical field, which will lead to hysteresis loop in the direct current (DC) $I-V$ curves. Such irreversible current responses in the DC limit will directly induce strong nonlinear and nonreciprocal alternating current (AC) responses, which has been already observed in the recent experiments on BLG. △ Less

Submitted 12 January, 2025; v1 submitted 28 March, 2024; originally announced March 2024.

Moiré optical phonons dancing with heavy electrons in magic-angle twisted bilayer graphene

Authors: Hao Shi, Wangqian Miao, Xi Dai

Abstract: Electron-phonon coupling in magic-angle twisted bilayer graphene is an important but difficult topic. We propose a scheme to simplify and understand this problem. Weighted by the coupling strength with the low-energy heavy electrons ($f$ orbitals), several moiré optical phonons are singled out which strongly couple to the flat bands. These modes have localized envelopes in the moiré scale, while i… ▽ More Electron-phonon coupling in magic-angle twisted bilayer graphene is an important but difficult topic. We propose a scheme to simplify and understand this problem. Weighted by the coupling strength with the low-energy heavy electrons ($f$ orbitals), several moiré optical phonons are singled out which strongly couple to the flat bands. These modes have localized envelopes in the moiré scale, while in the atomic scale they inherit the monolayer oscillations like the Kekulé pattern. They flip the flavor of $f$ orbitals, helping stabilize some symmetry-breaking orders. Such electron-phonon couplings are incorporated into an effective extended Holstein model, where both phonons and electrons are written as moiré scale basis. We hope this model will inspire some insights guiding further studies about the superconductivity and other correlated effects in this system. △ Less

Submitted 18 February, 2024; originally announced February 2024.

Journal ref: Phys. Rev. B 111, 155126 (2025)

Band Geometry Induced High-Angular Momentum Excitonic Superfluid in Gapped Chiral Fermion Systems

Authors: Huaiyuan Yang, Yuelin Shao, Xi Dai, Xin-Zheng Li

Abstract: We study the exciton condensation in the heterostructures where the electron layer and hole layer formed by gapped chiral Fermion (GCF) systems are separately gated. High-angular momentum such as p- and d-wave like excitonic pairing may emerge when the gap of the GCF systems is small compared to the Fermi energy, and the chiral winding number of the electrons and holes are the same. This is a resu… ▽ More We study the exciton condensation in the heterostructures where the electron layer and hole layer formed by gapped chiral Fermion (GCF) systems are separately gated. High-angular momentum such as p- and d-wave like excitonic pairing may emerge when the gap of the GCF systems is small compared to the Fermi energy, and the chiral winding number of the electrons and holes are the same. This is a result of the non-trivial band geometry and can be linked to the Berry curvature when projected onto the Fermi surface. In realistic systems, we propose that staggered graphene and magnetic topological surface states are promising candidates for realizing p-wave exciton superfluid, and anomalous Hall conductivity can be used as a signature in experiments. △ Less

Submitted 9 January, 2024; originally announced January 2024.

Quantum Oscillation in Excitonic Insulating Electron-Hole Bilayer

Authors: Yuelin Shao, Xi Dai

Abstract: We study the quantum oscillations of inter-layer capacitance in an excitonic insulating electron-hole double layer with the Hartree Fock mean-field theory. Such oscillations could be simply understood from the physical picture ``exciton formed by electron/hole Landau levels'', where the direct gap between the electron-hole Landau levels will oscillate with exciton chemical potential and the invers… ▽ More We study the quantum oscillations of inter-layer capacitance in an excitonic insulating electron-hole double layer with the Hartree Fock mean-field theory. Such oscillations could be simply understood from the physical picture ``exciton formed by electron/hole Landau levels'', where the direct gap between the electron-hole Landau levels will oscillate with exciton chemical potential and the inverse of the magnetic field. We also find that the excitonic order parameters can be destroyed by a strong magnetic field. At this time, the system becomes two independent quantum Hall liquids and the inter-layer capacitance oscillates to zero at zero temperature. △ Less

Submitted 3 January, 2024; originally announced January 2024.

Comments: 9 pages, 5 figures

Excitonic Instability in Ta2Pd3Te5 Monolayer

Authors: Jingyu Yao, Haohao Sheng, Ruihan Zhang, Rongtian Pang, Jin-Jian Zhou, Quansheng Wu, Hongming Weng, Xi Dai, Zhong Fang, Zhijun Wang

Abstract: By systematic theoretical calculations, we have revealed an excitonic insulator (EI) in the Ta2Pd3Te5 monolayer. The bulk Ta2Pd3Te5 is a van der Waals (vdW) layered compound, whereas the vdW layer can be obtained through exfoliation or molecular-beam epitaxy. First-principles calculations show that the monolayer is a nearly zero-gap semiconductor with the modified Becke-Johnson functional. Due to… ▽ More By systematic theoretical calculations, we have revealed an excitonic insulator (EI) in the Ta2Pd3Te5 monolayer. The bulk Ta2Pd3Te5 is a van der Waals (vdW) layered compound, whereas the vdW layer can be obtained through exfoliation or molecular-beam epitaxy. First-principles calculations show that the monolayer is a nearly zero-gap semiconductor with the modified Becke-Johnson functional. Due to the same symmetry of the band-edge states, the two-dimensional polarization $α_{2D}$ would be finite as the band gap goes to zero, allowing for an EI state in the compound. Using the first-principles many-body perturbation theory, the GW plus Bethe-Salpeter equation calculation reveals that the exciton binding energy is larger than the single-particle band gap, indicating the excitonic instability. The computed phonon spectrum suggests that the monolayer is dynamically stable without lattice distortion. Our findings suggest that the Ta2Pd3Te5 monolayer is an excitonic insulator without structural distortion. △ Less

Submitted 23 August, 2024; v1 submitted 2 January, 2024; originally announced January 2024.

Comments: 6 pages, 4 figures

Journal ref: Chinese Physics Letters 41, 097101 (2024)

Periodically Driven Open Quantum Systems: Spectral Properties and Non-Equilibrium Steady States

Authors: Hao Chen, Yu-Min Hu, Wucheng Zhang, Michael Alexander Kurniawan, Yuelin Shao, Xueqi Chen, Abhinav Prem, Xi Dai

Abstract: In this article, we investigate periodically driven open quantum systems within the framework of Floquet-Lindblad master equations. Specifically, we discuss Lindblad master equations in the presence of a coherent, time-periodic driving and establish their general spectral features. We also clarify the notions of transient and non-decaying solutions from this spectral perspective, and then prove th… ▽ More In this article, we investigate periodically driven open quantum systems within the framework of Floquet-Lindblad master equations. Specifically, we discuss Lindblad master equations in the presence of a coherent, time-periodic driving and establish their general spectral features. We also clarify the notions of transient and non-decaying solutions from this spectral perspective, and then prove that any physical system described by a Floquet-Lindblad equation must have at least one \textit{physical} non-equilibrium steady state (NESS), corresponding to an eigenoperator of the Floquet-Lindblad evolution superoperator $\mathcal{U}_F$ with unit eigenvalue. Since the Floquet-Lindblad formalism encapsulates the entire information regarding the NESS, it in principle enables us to obtain non-linear effects to all orders at once. The Floquet-Lindblad formalism thus provides a powerful tool for studying driven-dissipative solid-state systems, which we illustrate by deriving the nonlinear optical response of a simple two-band model of an insulating solid and comparing it with prior results established through Keldysh techniques. △ Less

Submitted 14 April, 2024; v1 submitted 29 December, 2023; originally announced January 2024.

Comments: 19 pages, 2 figures

Journal ref: Phys. Rev. B 109, 184309 (2024)

VASP2KP: kp models and Lande g-factors from ab initio calculations

Authors: Sheng Zhang, Haohao Sheng, Zhi-Da Song, Chenhao Liang, Yi Jiang, Song Sun, Quansheng Wu, Hongming Weng, Zhong Fang, Xi Dai, Zhijun Wang

Abstract: The $k\cdot p$ method is significant in condensed matter physics for the compact and analytical Hamiltonian. In the presence of magnetic field, it is described by the effective Zeeman's coupling Hamiltonian with Landé $ g $-factors. Here, we develop an open-source package VASP2KP (including two parts: vasp2mat and mat2kp) to compute $k\cdot p$ parameters and Landé $g$-factors directly from the wav… ▽ More The $k\cdot p$ method is significant in condensed matter physics for the compact and analytical Hamiltonian. In the presence of magnetic field, it is described by the effective Zeeman's coupling Hamiltonian with Landé $ g $-factors. Here, we develop an open-source package VASP2KP (including two parts: vasp2mat and mat2kp) to compute $k\cdot p$ parameters and Landé $g$-factors directly from the wavefunctions provided by the density functional theory (DFT) as implemented in Vienna ab initio Simulation Package (VASP). First, we develop a VASP patch vasp2mat to compute matrix representations of the generalized momentum operator $ \mathbf{\hatπ}=\mathbf{\hat{p}}+\frac{1}{2mc^2}\left(\mathbf{\hat{s}}\times\nabla V(\mathbf{r})\right) $, spin operator $\mathbf{\hat{s}}$, time reversal operator $\hat{T}$ and crystalline symmetry operators $\hat{R}$ on the DFT wavefunctions. Second, we develop a python code mat2kp to obtain the unitary transformation $U$ that rotates the degenerate DFT basis towards the standard basis, and then automatically compute the $k\cdot p$ parameters and $g$-factors. The theory and the methodology behind VASP2KP are described in detail. The matrix elements of the operators are derived comprehensively and computed correctly within the projector augmented wave method. We apply this package to some materials, e.g., Bi$_2$Se$_3$, Na$_3$Bi, Te, InAs and 1H-TMD monolayers. The obtained effective model's dispersions are in good agreement with the DFT data around the specific wave vector, and the $g$-factors are consistent with experimental data. The VASP2KP package is available at https://github.com/zjwang11/VASP2KP. △ Less

Submitted 14 December, 2023; originally announced December 2023.

Journal ref: Chin. Phys. Lett. 40, 127101 (2023)

Steady-state topological order

Authors: Xu-Dong Dai, Zijian Wang, He-Ran Wang, Zhong Wang

Abstract: We investigate a generalization of topological order from closed systems to open systems, for which the steady states take the place of ground states. We construct typical lattice models with steady-state topological order, and characterize them by complementary approaches based on topological degeneracy of steady states, topological entropy, and dissipative gauge theory. Whereas the (Liouvillian)… ▽ More We investigate a generalization of topological order from closed systems to open systems, for which the steady states take the place of ground states. We construct typical lattice models with steady-state topological order, and characterize them by complementary approaches based on topological degeneracy of steady states, topological entropy, and dissipative gauge theory. Whereas the (Liouvillian) level splitting between topologically degenerate steady states is exponentially small with respect to the system size, the Liouvillian gap between the steady states and the rest of the spectrum decays algebraically as the system size grows, and closes in the thermodynamic limit. It is shown that steady-state topological order remains definable in the presence of (Liouvillian) gapless modes. The topological phase transition to the trivial phase, where the topological degeneracy is lifted, is accompanied by gapping out the gapless modes. Our work offers a toolbox for investigating open-system topology of steady states. △ Less

Submitted 26 October, 2023; originally announced October 2023.

Comments: 33 pages, 17 figures. Joint submission with arXiv:2306.12482

Magnetic-field-induced electronic instability of Weyl-like fermions in compressed black phosphorus

Authors: Lixuan Zheng, Kaifa Luo, Zeliang Sun, Dan Zhao, Jian Li, Dianwu Song, Shunjiao Li, Baolei Kang, Linpeng Nie, Min Shan, Zhimian Wu, Yanbing Zhou, Xi Dai, Hongming Weng, Rui Yu, Tao Wu, Xianhui Chen

Abstract: Revealing the role of Coulomb interaction in topological semimetals with Dirac/Weyl-like band dispersion shapes a new frontier in condensed matter physics. Topological node-line semimetals (TNLSMs), anticipated as a fertile ground for exploring electronic correlation effects due to the anisotropy associated with their node-line structure, have recently attracted considerable attention. In this stu… ▽ More Revealing the role of Coulomb interaction in topological semimetals with Dirac/Weyl-like band dispersion shapes a new frontier in condensed matter physics. Topological node-line semimetals (TNLSMs), anticipated as a fertile ground for exploring electronic correlation effects due to the anisotropy associated with their node-line structure, have recently attracted considerable attention. In this study, we report an experimental observation for correlation effects in TNLSMs realized by black phosphorus (BP) under hydrostatic pressure. By performing a combination of nuclear magnetic resonance measurements and band calculations on compressed BP, a magnetic-field-induced electronic instability of Weyl-like fermions is identified under an external magnetic field parallel to the so-called nodal ring in the reciprocal space. Anomalous spin fluctuations serving as the fingerprint of electronic instability are observed at low temperatures, and they are observed to maximize at approximately 1.0 GPa. This study presents compressed BP as a realistic material platform for exploring the rich physics in strongly coupled Weyl-like fermions. △ Less

Submitted 24 October, 2023; originally announced October 2023.

Comments: 10 pages, 4 figures

Journal ref: Sci. China-Phys. Mech. Astron. 66, 117011 (2023)

Engineering the in-plane anomalous Hall effect in Cd$_3$As$_2$ thin films

Authors: Wangqian Miao, Binghao Guo, Susanne Stemmer, Xi Dai

Abstract: We predict two topological phase transitions for cadmium arsenide (\ce{Cd3As2}) thin films under in-plane magnetic field, taking advantage of a four-band $k\cdot p$ model and effective $g$ factors calculated from first principles. Film thickness, growth direction and in-plane Zeeman coupling strength can all serve as control parameters to drive these phase transitions. For (001) oriented \ce{Cd3As… ▽ More We predict two topological phase transitions for cadmium arsenide (\ce{Cd3As2}) thin films under in-plane magnetic field, taking advantage of a four-band $k\cdot p$ model and effective $g$ factors calculated from first principles. Film thickness, growth direction and in-plane Zeeman coupling strength can all serve as control parameters to drive these phase transitions. For (001) oriented \ce{Cd3As2} thin films, a two dimensional Weyl semimetal phase protected by $C_{2z}\mathcal{T}$ symmetry can be realized using an in-plane magnetic field, which has recently been reported in our companion paper. We then put forth two pathways to achieve in-plane anomalous Hall effects (IPAHE). By either introducing a trigonal warping term or altering the growth orientation, the emergent $C_{2z} \mathcal{T}$ symmetry can be broken. Consequently, in the clean limit and at low temperatures, quantized Hall plateaus induced by in-plane Zeeman fields become observable. △ Less

Submitted 8 March, 2024; v1 submitted 27 September, 2023; originally announced September 2023.

Comments: Fix several typos and update references

Majorana corner modes in unconventional monolayers of the 1T-PtSe2 family

Authors: Haohao Sheng, Yue Xie, Quansheng Wu, Hongming Weng, Xi Dai, B. Andrei Bernevig, Zhong Fang, Zhijun Wang

Abstract: In this work, we propose that Majorana zero modes can be realized at the corners of the two-dimensional unconventional insulator. We demonstrate that 1T-PtSe2 is a symmetry indicator-free (SI-free) unconventional insulator, originating from orbital hybridization between Pt $d$ and Se $p_{x,y}$ states. The kind of SI-free unconventionality has no symmetry eigenvalue indication. Instead, it is diagn… ▽ More In this work, we propose that Majorana zero modes can be realized at the corners of the two-dimensional unconventional insulator. We demonstrate that 1T-PtSe2 is a symmetry indicator-free (SI-free) unconventional insulator, originating from orbital hybridization between Pt $d$ and Se $p_{x,y}$ states. The kind of SI-free unconventionality has no symmetry eigenvalue indication. Instead, it is diagnosed directly by the Wannier charge centers by using the one-dimensional Wilson loop method. The obstructed edge states exhibit strong anisotropy and large Rashba splitting. By introducing superconducting proximity and an external magnetic field, the Majorana corner modes can be obtained in the 1T-PtSe2 monolayer. In the end, we construct a two-Bernevig-Hughes-Zhang model with anisotropy to capture the Majorana physics. △ Less

Submitted 25 July, 2024; v1 submitted 23 August, 2023; originally announced August 2023.

Journal ref: Phys. Rev. B 110, 035151 (2024)

Zeeman field-induced two-dimensional Weyl semimetal phase in cadmium arsenide

Authors: Binghao Guo, Wangqian Miao, Victor Huang, Alexander C. Lygo, Xi Dai, Susanne Stemmer

Abstract: We report a topological phase transition in quantum-confined cadmium arsenide (Cd3As2) thin films under an in-plane Zeeman field when the Fermi level is tuned into the topological gap via an electric field. Symmetry considerations in this case predict the appearance of a two-dimensional Weyl semimetal (2D WSM), with a pair of Weyl nodes of opposite chirality at charge neutrality that are protected… ▽ More We report a topological phase transition in quantum-confined cadmium arsenide (Cd3As2) thin films under an in-plane Zeeman field when the Fermi level is tuned into the topological gap via an electric field. Symmetry considerations in this case predict the appearance of a two-dimensional Weyl semimetal (2D WSM), with a pair of Weyl nodes of opposite chirality at charge neutrality that are protected by space-time inversion (C2T) symmetry. We show that the 2D WSM phase displays unique transport signatures, including saturated resistivities on the order of h/e^2 that persist over a range of in-plane magnetic fields. Moreover, applying a small out-of-plane magnetic field, while keeping the in-plane field within the stability range of the 2D WSM phase, gives rise to a well-developed odd integer quantum Hall effect, characteristic of degenerate, massive Weyl fermions. A minimal four-band k.p model of Cd3As2, which incorporates first-principles effective g factors, qualitatively explains our findings. △ Less

Submitted 29 June, 2023; originally announced June 2023.

Comments: Accepted for publication in Physical Review Letters

Solvable BCS-Hubbard Liouvillians in arbitrary dimensions

Authors: Xu-Dong Dai, Fei Song, Zhong Wang

Abstract: We present the construction of a solvable Lindblad model in arbitrary dimensions, wherein the Liouvillian can be mapped to a BCS-Hubbard model featuring an imaginary interaction. The Hilbert space of the system can be divided into multiple sectors, each characterized by an onsite invariant configuration. The model exhibits bistable steady states in all spatial dimensions, which is guaranteed by th… ▽ More We present the construction of a solvable Lindblad model in arbitrary dimensions, wherein the Liouvillian can be mapped to a BCS-Hubbard model featuring an imaginary interaction. The Hilbert space of the system can be divided into multiple sectors, each characterized by an onsite invariant configuration. The model exhibits bistable steady states in all spatial dimensions, which is guaranteed by the fermion-number parity. Notably, the Liouvillian gap exhibits a Zeno transition, below which the Liouvillian gap is linear with respect to the dissipation. We also uncover a generic dimension-dependent gap behavior: In one dimension, the gap originates from multiple sectors with spectral crossing; in higher dimensions, a single sector determines the gap. △ Less

Submitted 14 September, 2023; v1 submitted 22 June, 2023; originally announced June 2023.

Comments: 7 pages, 2 figures

Journal ref: Phys. Rev. B 108, 115127 (2023)

Topologically Ordered Steady States in Open Quantum Systems

Authors: Zijian Wang, Xu-Dong Dai, He-Ran Wang, Zhong Wang

Abstract: The interplay between dissipation and correlation can lead to new emergent phenomena. Here we study non-equilibrium phases of matter with robust topological degeneracy of steady states, which is a generalization of the ground-state topological degeneracy of closed systems. Specifically, we construct two representative Lindbladians using engineered dissipation, and exactly solve the steady states w… ▽ More The interplay between dissipation and correlation can lead to new emergent phenomena. Here we study non-equilibrium phases of matter with robust topological degeneracy of steady states, which is a generalization of the ground-state topological degeneracy of closed systems. Specifically, we construct two representative Lindbladians using engineered dissipation, and exactly solve the steady states with topological degeneracy. We find that while the degeneracy is fragile under noise in two dimensions, it is stable in three dimensions, where a genuine many-body phase with topological degeneracy is realized. We identify universal features of dissipative topological physics such as the deconfined emergent gauge field and slow relaxation dynamics of topological defects. The transition from a topologically ordered phase to a trivial phase is also investigated via numerical simulation. Our work highlights the essential difference between ground-state topological order in closed systems and steady-state topological order in open systems. △ Less

Submitted 21 June, 2023; originally announced June 2023.

Comments: 6+9 pages, 3+2 figures

Evolution from quantum anomalous Hall insulator to heavy-fermion semimetal in magic-angle twisted bilayer graphene

Authors: Cheng Huang, Xu Zhang, Gaopei Pan, Heqiu Li, Kai Sun, Xi Dai, Ziyang Meng

Abstract: The ground states of twisted bilayer graphene (TBG) at chiral and flat-band limit with integer fillings are known from exact solutions, while their dynamical and thermodynamical properties are revealed by unbiased quantum Monte Carlo (QMC) simulations. However, to elucidate experimental observations of correlated metallic, insulating and superconducting states and their transitions, investigations… ▽ More The ground states of twisted bilayer graphene (TBG) at chiral and flat-band limit with integer fillings are known from exact solutions, while their dynamical and thermodynamical properties are revealed by unbiased quantum Monte Carlo (QMC) simulations. However, to elucidate experimental observations of correlated metallic, insulating and superconducting states and their transitions, investigations on realistic, or non-chiral cases are vital. Here we employ momentum-space QMC method to investigate the evolution of correlated states in magic-angle TBG away from chiral limit at charge neutrality with polarized spin/valley, which approximates to an experimental case with filling factor $ν=-3$. We find that the ground state evolves from quantum anomalous Hall insulator into an intriguing correlated semimetallic state possessing heavy-fermion features as AA hopping strength reaches experimental values. Such a state resembles the recently proposed heavy-fermion representations with localized electrons residing at AA stacking regions and delocalized electrons itinerating via AB/BA stacking regions. The spectral signatures of the localized and itinerant electrons in the heavy-fermion semimetal phase are revealed, with the connection to experimental results being discussed. △ Less

Submitted 14 March, 2024; v1 submitted 27 April, 2023; originally announced April 2023.

Comments: 11 pages, 12 figures with appendixes

Stiefel-Whitney topological charges in a three-dimensional acoustic nodal-line crystal

Authors: Haoran Xue, Z. Y. Chen, Zheyu Cheng, J. X. Dai, Yang Long, Y. X. Zhao, Baile Zhang

Abstract: Band topology of materials describes the extent Bloch wavefunctions are twisted in momentum space. Such descriptions rely on a set of topological invariants, generally referred to as topological charges, which form a characteristic class in the mathematical structure of fiber bundles associated with the Bloch wavefunctions. For example, the celebrated Chern number and its variants belong to the Ch… ▽ More Band topology of materials describes the extent Bloch wavefunctions are twisted in momentum space. Such descriptions rely on a set of topological invariants, generally referred to as topological charges, which form a characteristic class in the mathematical structure of fiber bundles associated with the Bloch wavefunctions. For example, the celebrated Chern number and its variants belong to the Chern class, characterizing topological charges for complex Bloch wavefunctions. Nevertheless, under the space-time inversion symmetry, Bloch wavefunctions can be purely real in the entire momentum space; consequently, their topological classification does not fall into the Chern class, but requires another characteristic class known as the Stiefel-Whitney class. Here, in a three-dimensional acoustic crystal, we demonstrate a topological nodal-line semimetal that is characterized by a doublet of topological charges, the first and second Stiefel-Whitney numbers, simultaneously. Such a doubly charged nodal line gives rise to a doubled bulk-boundary correspondence: while the first Stiefel-Whitney number induces ordinary drumhead states of the nodal line, the second Stiefel-Whitney number supports hinge Fermi arc states at odd inversion-related pairs of hinges. These results establish the Stiefel-Whitney topological charges as intrinsic topological invariants for topological materials, with their unique bulk-boundary correspondence beyond the conventional framework of topological band theory. △ Less

Submitted 13 April, 2023; originally announced April 2023.

Comments: 12 pages, 10 figures

Journal ref: Nat. Commun. 14, 4563 (2023)

Spin-Triplet Topological Excitonic Insulators in Two-dimensional Materials

Authors: Huaiyuan Yang, Jiaxi Zeng, Yuelin Shao, Yuanfeng Xu, Xi Dai, Xin-Zheng Li

Abstract: Quantum spin-hall insulator (QSHI) processes nontrivial topology. We notice that the electronic structures of some particular QSHIs are favorable for realization of excitonic insulators (EIs). Using first-principles many-body perturbation theory ($GW$+BSE) and $k \cdot p$ model, we show that high-temperature ($T$) topological EIs with unlike spin can exist in such QSHIs with non-vanishing band gap… ▽ More Quantum spin-hall insulator (QSHI) processes nontrivial topology. We notice that the electronic structures of some particular QSHIs are favorable for realization of excitonic insulators (EIs). Using first-principles many-body perturbation theory ($GW$+BSE) and $k \cdot p$ model, we show that high-temperature ($T$) topological EIs with unlike spin can exist in such QSHIs with non-vanishing band gaps, e.g. 2D AsO and $\text{Mo}_2\text{Ti}\text{C}_2\text{O}_2$. Spin-triplet type EI phase induced by strong electron-hole interaction preserves time-reversal symmetry and the topological characteristics. A novel optical selection rule exists, upon going through the phase transition from the normal QSHIs to the topological EIs, absorption spectroscopy shows pronounced $T$-dependent changes, providing guidance for future experimental detections. The demonstrated coupling between EIs and topology also means that rich physics exists in such materials which retain such interdisciplinary features. △ Less

Submitted 2 April, 2023; originally announced April 2023.

Strong Inter-valley Electron-Phonon Coupling in Magic-Angle Twisted Bilayer Graphene

Authors: Cheng Chen, Kevin P. Nuckolls, Shuhan Ding, Wangqian Miao, Dillon Wong, Myungchul Oh, Ryan L. Lee, Shanmei He, Cheng Peng, Ding Pei, Yiwei Li, Chenyue Hao, Haoran Yan, Hanbo Xiao, Han Gao, Qiao Li, Shihao Zhang, Jianpeng Liu, Lin He, Kenji Watanabe, Takashi Taniguchi, Chris Jozwiak, Aaron Bostwick, Eli Rotenberg, Chu Li , et al. (9 additional authors not shown)

Abstract: The unusual properties of superconductivity in magic-angle twisted bilayer graphene (MATBG) have sparked enormous research interest. However, despite the dedication of intensive experimental efforts and the proposal of several possible pairing mechanisms, the origin of its superconductivity remains elusive. Here, utilizing angle-resolved photoemission spectroscopy with micrometer spatial resolutio… ▽ More The unusual properties of superconductivity in magic-angle twisted bilayer graphene (MATBG) have sparked enormous research interest. However, despite the dedication of intensive experimental efforts and the proposal of several possible pairing mechanisms, the origin of its superconductivity remains elusive. Here, utilizing angle-resolved photoemission spectroscopy with micrometer spatial resolution, we have revealed flat band replicas in superconducting MATBG, where MATBG is unaligned with its hexagonal boron nitride (hBN) substrate11. These replicas exhibit uniform energy spacing, approximately 150 +- 15 meV apart, indicative of strong electron-boson coupling. Strikingly, these replicas are absent in non-superconducting twisted bilayer graphene (TBG) systems, either when MATBG is aligned to hBN or when TBG deviates from the magic angle. Calculations suggest that the formation of these flat band replicas in superconducting MATBG are attributed to the strong coupling between flat band electrons and an optical phonon mode at the graphene K point, facilitated by inter-valley scattering. These findings, although do not necessarily put electron phonon coupling as the main driving force for the superconductivity in MATBG, unravel the unique electronic structure inherent in superconducting MATBG, thereby providing crucial information for understanding the unusual electronic landscape from which the superconductivity is derived. △ Less

Submitted 12 December, 2024; v1 submitted 26 March, 2023; originally announced March 2023.

Comments: 17 pages, 4 figures

Journal ref: Nature 636, 342 (2024)

Magnetic Electrides: High-Throughput Material Screening, Intriguing Properties, and Applications

Authors: Xiaoming Zhang, Weizhen Meng, Ying Liu, Xuefang Dai, Guodong Liu, Liangzhi Kou

Abstract: Electrides are a unique class of electron-rich materials where excess electrons are localized in interstitial lattice sites as anions, leading to a range of unique properties and applications. While hundreds of electrides have been discovered in recent years, magnetic electrides have received limited attention, with few investigations into their fundamental physics and practical applications. In t… ▽ More Electrides are a unique class of electron-rich materials where excess electrons are localized in interstitial lattice sites as anions, leading to a range of unique properties and applications. While hundreds of electrides have been discovered in recent years, magnetic electrides have received limited attention, with few investigations into their fundamental physics and practical applications. In this work, 51 magnetic electrides (12 antiferromagnetic, 13 ferromagnetic, and 26 interstitial-magnetic) were identified using high-throughput computational screening methods and the latest Material Project database. Based on their compositions, these magnetic electrides can be classified as magnetic semiconductors, metals, or half-metals, each with unique topological states and excellent catalytic performance for N2 fixation due to their low work functions and excess electrons. The novel properties of magnetic electrides suggest potential applications in spintronics, topological electronics, electron emission, and as high-performance catalysts. This work marks the beginning of a new era in the identification, investigation, and practical applications of magnetic electrides. △ Less

Submitted 16 March, 2023; originally announced March 2023.

Magnetic Real Chern Insulator in 2D Metal-Organic Frameworks

Authors: Xiaoming Zhang, Tingli He, Ying Liu, Xuefang Dai, Guodong Liu, Cong Chen, Weikang Wu, Jiaojiao Zhu, Shengyuan A. Yang

Abstract: Real Chern insulators have attracted great interest, but so far, their material realization is limited to nonmagnetic crystals and to systems without spin-orbit coupling. Here, we reveal magnetic real Chern insulator (MRCI) state in a recently synthesized metal-organic framework material Co3(HITP)2. Its ground state with in-plane ferromagnetic ordering hosts a nontrivial real Chern number, enabled… ▽ More Real Chern insulators have attracted great interest, but so far, their material realization is limited to nonmagnetic crystals and to systems without spin-orbit coupling. Here, we reveal magnetic real Chern insulator (MRCI) state in a recently synthesized metal-organic framework material Co3(HITP)2. Its ground state with in-plane ferromagnetic ordering hosts a nontrivial real Chern number, enabled by the C2zT symmetry and robust against spin-orbit coupling. Distinct from previous nonmagnetic examples, the topological corner zero-modes of MRCI are spin-polarized. Furthermore, under small tensile strains, the material undergoes a topological phase transition from MRCI to a magnetic double-Weyl semimetal phase, via a pseudospin-1 critical state. Similar physics can also be found in closely related materials Mn3(HITP)2 and Fe3(HITP)2, which are also existing. Possible experimental detections and implications of an emerging magnetic flat band in the system are discussed. △ Less

Submitted 16 March, 2023; originally announced March 2023.

Comments: 6 pages,5 figures

The Dynamical Stripes in Spin-Orbit Coupled Bose-Einstein Condensates with Josephson Junctions

Authors: Chunyuan Shan, Xiaoyu Dai, Boyang Liu

Abstract: The Josephson dynamics of the Bose-Einstein condensation with Raman-induced spin-orbit coupling is investigated. A quasi-1D trap is divided into two reservoirs by an optical barrier. Before the tunneling between the reservoirs is turned on, the system stays in its equilibrium ground state. For different spin-orbit coupling parameters and interaction strengthes, the ground state displays a rich pha… ▽ More The Josephson dynamics of the Bose-Einstein condensation with Raman-induced spin-orbit coupling is investigated. A quasi-1D trap is divided into two reservoirs by an optical barrier. Before the tunneling between the reservoirs is turned on, the system stays in its equilibrium ground state. For different spin-orbit coupling parameters and interaction strengthes, the ground state displays a rich phase diagram. In this work we focus on the plane wave phase and the stripe phase. Our calculation shows that, when the tunneling is turned on, the plane wave phase evolves into a dynamical stripe phase, that is, the density of the particle changes from uniform to periodically modulated. Basically, this stripe is described by a sine function and the wave length, the amplitude and the initial phase of the function are all varying with time. If the system stays in stripe phase initially, the stripes become ``sliding" when the tunneling is turned on, which reflects the running of one of the phases of the wave function. △ Less

Submitted 15 March, 2023; originally announced March 2023.

Comments: 8 pages, 5 figures

Electrical Breakdown of Excitonic Insulator

Authors: Yuelin Shao, Xi Dai

Abstract: In this paper, we propose a new electrical breakdown mechanism for exciton insulators in the BCS limit, which differs fundamentally from the Zener breakdown mechanism observed in traditional band insulators. Our new mechanism results from the instability of the many-body ground state for exciton condensation, caused by the strong competition between the polarization and condensation energies in th… ▽ More In this paper, we propose a new electrical breakdown mechanism for exciton insulators in the BCS limit, which differs fundamentally from the Zener breakdown mechanism observed in traditional band insulators. Our new mechanism results from the instability of the many-body ground state for exciton condensation, caused by the strong competition between the polarization and condensation energies in the presence of an electric field. We refer to this mechanism as ``many-body breakdown''. To investigate this new mechanism, we propose a BCS-type trial wave function under finite electric fields and use it to study the many-body breakdown numerically. Our results reveal two different types of electric breakdown behavior. If the system size is larger than a critical value, the Zener tunneling process is first turned on when an electrical field is applied, but the excitonic gap remains until the field strength reaches the critical value of the many-body breakdown, after which the excitonic gap disappears and the system becomes a highly conductive metallic state. However, if the system size is much smaller than the critical value, the intermediate tunneling phase disappears since the many-body breakdown happens before the onset of Zener tunneling. The sudden disappearance of the local gap leads to an ``off-on'' feature in the current-voltage ($I-V$) curve, providing a straightforward way to distinguish excitonic insulators from normal insulators. △ Less

Submitted 15 April, 2023; v1 submitted 15 February, 2023; originally announced February 2023.

Comments: 14 pages, 7 figures

Unconventional ferroelectricity in half-filling states of antiparallel stacking of twisted WSe2

Authors: Liheng An, Zishu Zhou, Xuemeng Feng, Meizhen Huang, Xiangbin Cai, Yong Chen, Pei Zhao, Xi Dai, Jingdi Zhang, Wang Yao, Junwei Liu, Ning Wang

Abstract: Abstract: We report on emergence of an abnormal electronic polarization in twisted double bilayer WSe2 in antiparallel interface stacking geometry, where local centrosymmetry of atomic registries at the twist interface does not favor the spontaneous electronic polarizations as recently observed in the parallel interface stacking geometry. The unconventional ferroelectric behaviors probed by electr… ▽ More Abstract: We report on emergence of an abnormal electronic polarization in twisted double bilayer WSe2 in antiparallel interface stacking geometry, where local centrosymmetry of atomic registries at the twist interface does not favor the spontaneous electronic polarizations as recently observed in the parallel interface stacking geometry. The unconventional ferroelectric behaviors probed by electronic transport measurement occur at half filling insulating states at 1.5 K and gradually disappear at about 40 K. Single band Hubbard model based on the triangular moiré lattice and the interlayer charge transfer controlled by insulating phase transition are proposed to interpret the formation of electronic polarization states near half filling in twisted WSe2 devices. Our work highlights the prominent role of many-body electronic interaction in fostering novel quantum states in moiré-structured systems. △ Less

Submitted 5 January, 2023; originally announced January 2023.