Showing 1–50 of 80 results for author: Gao, C

Critical Density-Wave Vestigial Phases of Commensurate Pair Density Wave

Authors: Chu-Tian Gao, Jing Zhou, Yu-Bo Liu, Fan Yang

Abstract: The pair-density-wave (PDW) is an exotic pairing state hosting a spatially modulated pairing order parameter, which has attracted great interest. Due to its simultaneously breaking U(1)-gauge and translational symmetries, intriguing vestigial phases which restore only one broken symmetry can emerge at an intermediate temperature regime. Previously, investigations on the vestigial phases of PDW wer… ▽ More The pair-density-wave (PDW) is an exotic pairing state hosting a spatially modulated pairing order parameter, which has attracted great interest. Due to its simultaneously breaking U(1)-gauge and translational symmetries, intriguing vestigial phases which restore only one broken symmetry can emerge at an intermediate temperature regime. Previously, investigations on the vestigial phases of PDW were mainly focused on incommensurate PDW. However, the experimentally observed PDW is usually commensurate, whose vestigial phases have not been systematically investigated. Here we study the vestigial phases of 2D commensurate PDW with $n$-times expanded unit vectors, hosting different numbers of wave vectors. Based on the Ginzburg-Landau theory, we get the low energy effective model Hamiltonian. Subsequent renormalization group (RG) and Monte-Carlo (MC) studies are conducted to obtain the phase diagram and spatial dependent correlation functions. Our RG and MC calculations consistently yield the following result. For $n\le 4$, besides the charge-4e/2e superconductivity, there exists the translational symmetry broken charge-density-wave (CDW) vetigial phase. Intriguingly, for $n\ge 5$, the restore of the translational symmetry with increasing temperature is realized through two successive Berezinskii-Kosterlitz-Thouless transitions. Such a two-step process leads into two critical vestigial phases, i.e. the critical-PDW and the critical-CDW phases, in which the discrete translational symmetry is quasily broken, leading into a power-law decaying density-density correlation even at 2D. Our work appeals for experimental verifications. △ Less

Submitted 8 December, 2025; originally announced December 2025.

Comments: 5 pages, 3 figures, with Appendix

Switchable chiral 2x2 pair density wave in pure CsV3Sb5

Authors: Wei Song, Xiao-Yu Yan, Xin Yu, Desheng Wu, Deng Hu, Hailang Qin, Guowei Liu, Hanbin Deng, Chao Yan. Muwei Gao, Zhiwei Wang, Rui Wu, Jia-Xin Yin

Abstract: We investigate electron pairing in a super clean kagome superconductor CsV3Sb5 with a residual resistivity ratio (RRR) of 290. By using the dilution-refrigerator-based scanning tunneling microscopy (STM) at the Synergetic Extreme Condition User Facility (SECUF), we find that the pairing gap exhibits chiral 2x2 modulations, and their chirality can be controlled by magnetic field training. We introd… ▽ More We investigate electron pairing in a super clean kagome superconductor CsV3Sb5 with a residual resistivity ratio (RRR) of 290. By using the dilution-refrigerator-based scanning tunneling microscopy (STM) at the Synergetic Extreme Condition User Facility (SECUF), we find that the pairing gap exhibits chiral 2x2 modulations, and their chirality can be controlled by magnetic field training. We introduce nonmagnetic impurities to observe the complete suppression of 2x2 pairing modulations in presence of persistent 2x2 charge order. This nonmagnetic pair-breaking effect provides phase-sensitive evidence for pair-density-wave (PDW) induced pairing modulations. Our results support switchable chiral 2x2 PDW in this super clean kagome superconductor. △ Less

Submitted 14 October, 2025; originally announced October 2025.

Quasi-periodic moiré patterns and dimensional localization in three-dimensional quasi-moiré crystals

Authors: Ce Wang, Chao Gao, Zhe-Yu Shi

Abstract: Recent advances in spin-dependent optical lattices [Meng et al., Nature \textbf{615}, 231 (2023)] have enabled the experimental implementation of two superimposed three-dimensional lattices, presenting new opportunities to investigate \textit{three-dimensional moiré physics} in ultracold atomic gases. This work studies the moiré physics of atoms within a spin-dependent cubic lattice with relative… ▽ More Recent advances in spin-dependent optical lattices [Meng et al., Nature \textbf{615}, 231 (2023)] have enabled the experimental implementation of two superimposed three-dimensional lattices, presenting new opportunities to investigate \textit{three-dimensional moiré physics} in ultracold atomic gases. This work studies the moiré physics of atoms within a spin-dependent cubic lattice with relative twists along different directions. It is discovered that dimensionality significantly influences the low-energy moiré physics. From a geometric perspective, this manifests in the observation that moiré patterns, generated by rotating lattices along different axes, can exhibit either periodic or quasi-periodic behavior--a feature not present in two-dimensional systems. We develop a low-energy effective theory applicable to systems with arbitrary rotation axes and small rotation angles. This theory elucidates the emergence of quasi-periodicity in three dimensions and demonstrates its correlation with the arithmetic properties of the rotation axes. Numerical analyses reveal that these quasi-periodic moiré potentials can lead to distinctive dimensional localization behaviors of atoms, manifesting as localized wave functions in planar or linear configurations. △ Less

Submitted 3 April, 2025; originally announced April 2025.

Comments: Main text: 5 pages, 3 figures. Comments are welcome!

Hugoniot equation of state and sound velocity of CaSiO3 glass under shock compression

Authors: Ye Wu, Qing Zhang, Yishi Wang, Yu Hu, Zehui Li, Zining Li, Chang Gao, Xun Liu, Haijun Huang, Yingwei Fei

Abstract: Davemaoite, as the third most abundant mineral in the lower mantle, constitutes significant amounts in pyrolite and mid-ocean ridge basalts. Due to its unquenchable nature, measurements by static compression techniques on physical properties of davemaoite at lower mantle conditions are rare and technically challenging, and those are essential to constrain compositions and properties of mineralogic… ▽ More Davemaoite, as the third most abundant mineral in the lower mantle, constitutes significant amounts in pyrolite and mid-ocean ridge basalts. Due to its unquenchable nature, measurements by static compression techniques on physical properties of davemaoite at lower mantle conditions are rare and technically challenging, and those are essential to constrain compositions and properties of mineralogical models in the lower mantle. Here, we present Hugoniot equation of state and sound velocity of CaSiO3 glass under shock compression. The CaSiO3 glass transforms into the crystalline phase above 34 GPa and completely transforms into davemaoite above 120 GPa. Thermal equation of state and Hugoniot temperature of davemaoite have been derived from the shock wave data. The CaSiO3 glass under shcok compression has very high shock temperature. Shock wave experiments for sound velocity of CaSiO3 glass indicate that no melting is observed at Hugoniot pressure up to 117.6 GPa. We propose that the melting temperature of davemaoite should be higher than those reported theoretically by now. △ Less

Submitted 13 October, 2025; v1 submitted 17 December, 2024; originally announced December 2024.

Comments: We have substantially expanded the experimental data and thoroughly restructured the entire manuscript. The work has undergone significant revisions in both methodology and presentation, making the previous version no longer representative of our current results. A revised and improved version of the paper will be uploaded in the near future

Revisiting first-principles thermodynamics by quasiharmonic approach: Application to study thermal expansion of additively-manufactured Inconel 625

Authors: Shun-Li Shang, Rushi Gong, Michael C. Gao, Darren C. Pagan, Zi-Kui Liu

Abstract: An innovative method is developed for accurate determination of thermodynamic properties as a function of temperature by revisiting the density functional theory (DFT) based quasiharmonic approach (QHA). The present methodology individually evaluates the contributions from static total energy, phonon, and thermal electron to free energy for increased efficiency and accuracy. The Akaike information… ▽ More An innovative method is developed for accurate determination of thermodynamic properties as a function of temperature by revisiting the density functional theory (DFT) based quasiharmonic approach (QHA). The present methodology individually evaluates the contributions from static total energy, phonon, and thermal electron to free energy for increased efficiency and accuracy. The Akaike information criterion with a correction (AICc) is used to select models and model parameters for fitting each contribution as a function of volume. Using the additively manufactured Inconel alloy 625 (IN625) as an example, predicted temperature-dependent linear coefficient of thermal expansion (CTE) agrees well with dilatometer measurements and values in the literature. Sensitivity and uncertainty are also analyzed for the predicted IN625 CTE due to different structural configurations used by DFT, and hence different equilibrium properties determined. △ Less

Submitted 15 May, 2024; originally announced May 2024.

Comments: This manuscript includes both the main text and the supplementary material, but without the supplementary Excel file

Three-dimensional Moiré Crystal

Authors: Ce Wang, Chao Gao, Jing Zhang, Hui Zhai, Zhe-Yu Shi

Abstract: The work intends to extend the moiré physics to three dimensions. Three-dimensional moiré patterns can be realized in ultracold atomic gases by coupling two spin states in spin-dependent optical lattices with a relative twist, a structure currently unachievable in solid-state materials. We give the commensurate conditions under which the three-dimensional moiré pattern features a periodic structur… ▽ More The work intends to extend the moiré physics to three dimensions. Three-dimensional moiré patterns can be realized in ultracold atomic gases by coupling two spin states in spin-dependent optical lattices with a relative twist, a structure currently unachievable in solid-state materials. We give the commensurate conditions under which the three-dimensional moiré pattern features a periodic structure, termed a three-dimensional moiré crystal. We emphasize a key distinction of three-dimensional moiré physics: in three dimensions, the twist operation generically does not commute with the rotational symmetry of the original lattice, unlike in two dimensions, where these two always commute. Consequently, the moiré crystal can exhibit a crystalline structure that differs from the original underlying lattice. We demonstrate that twisting a simple cubic lattice can generate various crystal structures. This capability of altering crystal structures by twisting offers a broad range of tunability for three-dimensional band structures. △ Less

Submitted 30 April, 2024; originally announced April 2024.

Journal ref: Phys. Rev. Lett. 133, 163401 (2024)

Fractal spectrum in twisted bilayer optical lattice

Authors: Xu-Tao Wan, Chao Gao, Zhe-Yu Shi

Abstract: The translation symmetry of a lattice is greatly modified when subjected to a perpendicular magnetic field [Zak, Phys. Rev. \textbf{134}, A1602 (1964)]. This change in symmetry can lead to magnetic unit cells that are substantially larger than the original ones. Similarly, the translation properties of a double-layered lattice alters drastically while two monolayers are relatively twisted by a sma… ▽ More The translation symmetry of a lattice is greatly modified when subjected to a perpendicular magnetic field [Zak, Phys. Rev. \textbf{134}, A1602 (1964)]. This change in symmetry can lead to magnetic unit cells that are substantially larger than the original ones. Similarly, the translation properties of a double-layered lattice alters drastically while two monolayers are relatively twisted by a small angle, resulting in large-scale moiré unit cells. Intrigued by the resemblance, we calculate the complete band structures of a twisted bilayer optical lattice and show that the geometric moiré effect can induce fractal band structures. The fractals are controlled by the twist angle between two monolayers and are closely connected to the celebrated butterfly spectrum of two-dimensional Bloch electrons in a magnetic field [Hofstadter, Phys. Rev. B \textbf{14}, 2239 (1976)]. We demonstrate this by proving that the twisted bilayer optical lattice can be mapped to a generalized Hofstadter's model with long-range hopping. Furthermore, we provide numerical evidence on the infinite recursive structures of the spectrum and give an algorithm for computing these structures. △ Less

Submitted 11 April, 2024; originally announced April 2024.

Comments: 6 pages, 3 figures. Comments are welcome!

Topological phases and edge modes of an uneven ladder

Authors: Wen-Chuang Shang, Yi-Ning Han, Shimpei Endo, Chao Gao

Abstract: We investigate the topological properties of a two-chain quantum ladder with uneven legs, i.e. the two chains differ in their periods by a factor of two. Such an uneven ladder presents rich band structures classified by the closure of either direct or indirect bandgaps. It also provides opportunities to explore fundamental concepts concerning band topology and edge modes, including the difference… ▽ More We investigate the topological properties of a two-chain quantum ladder with uneven legs, i.e. the two chains differ in their periods by a factor of two. Such an uneven ladder presents rich band structures classified by the closure of either direct or indirect bandgaps. It also provides opportunities to explore fundamental concepts concerning band topology and edge modes, including the difference of intracellular and intercellular Zak phases, and the role of the inversion symmetry (IS). We calculate the Zak phases of the two kinds and find excellent agreement with the dipole moment and extra charge accumulation, respectively. We also find that configurations with IS feature a pair of degenerate two-side edge modes emerging as the closure of the direct bandgap, while configurations without IS feature one-side edge modes emerging as not only the closure of both direct and indirect bandgap but also within the band continuum. Furthermore, by projecting to the two sublattices, we find that the effective Bloch Hamiltonian corresponds to that of a generalized Su-Schrieffer-Heeger model or Rice-Mele model whose hopping amplitudes depend on the quasimomentum. In this way, the topological phases can be efficiently extracted through winding numbers. We propose that uneven ladders can be realized by spin-dependent optical lattices and their rich topological characteristics can be examined by near future experiments. △ Less

Submitted 1 April, 2024; originally announced April 2024.

Comments: 17 pages with 15 figures

Electrical characterization of all-epitaxial Fe/GaN(0001) Schottky tunnel contacts

Authors: Sergio Fernàndez-Garrido, Kai U. Ubben, Jens Herfort, Cunxu Gao, Oliver Brandt

Abstract: We analyze the properties of Fe Schottky contacts prepared in situ on n-type GaN(0001) by molecular beam epitaxy. In particular, we investigate the suitability of these epitaxial Fe layers for electrical spin injection. Current-voltage-temperature measurements demonstrate pure field emission for Fe/GaN:Si Schottky diodes with [Si] = 5 $\times$ 10$^{18}$ cm$^{-3}$. The Schottky barrier height of th… ▽ More We analyze the properties of Fe Schottky contacts prepared in situ on n-type GaN(0001) by molecular beam epitaxy. In particular, we investigate the suitability of these epitaxial Fe layers for electrical spin injection. Current-voltage-temperature measurements demonstrate pure field emission for Fe/GaN:Si Schottky diodes with [Si] = 5 $\times$ 10$^{18}$ cm$^{-3}$. The Schottky barrier height of the clean, epitaxial Fe/GaN interface is determined by both current-voltage-temperature and capacitance-voltage techniques to be (1.47 $\pm$ 0.09) eV. △ Less

Submitted 30 January, 2024; originally announced January 2024.

Journal ref: Appl. Phys. Lett. 101, 032404 (2012)

A promising candidate for ising ferromagnetism of two-dimensional kagome V$_2$O$_3$ honeycomb monolayer

Authors: Fazle Subhan, Chuanhao Gao, Luqman Ali, Yanguang Zhou, Zhenzhen Qin, Guangzhao Qin

Abstract: Due to the low dimensionality in the quantization of the electronic states and degree of freedom for device modulation, two-dimensional (2D) ferromagnetism plays a critical role in lots of fields. In this study, we perform first-principles calculation to investigate the ising ferromagnetism and half-metallicity of kagome V$_2$O$_3$ monolayer. Based on the calculations using different functional, i… ▽ More Due to the low dimensionality in the quantization of the electronic states and degree of freedom for device modulation, two-dimensional (2D) ferromagnetism plays a critical role in lots of fields. In this study, we perform first-principles calculation to investigate the ising ferromagnetism and half-metallicity of kagome V$_2$O$_3$ monolayer. Based on the calculations using different functional, it is found that GGA-PBE gives a half-metallic band gap while the GGA+U gives a semiconductor narrow band gap (~1.1 meV), which shows quasi-half metallic nature. By studying the magnetic properties with LDA, GGA-PBE, and GGA+U, we get a robust ferromagnetic ground state, where the giant perpendicular magnetic anisotropy energy of ~0.544 meV is achieved by applying the spin-orbit coupling (SOC) with GGA+U. Furthermore, by exploring the orbital contribution to the electronic bands and the magnetic crystalline anisotropy, it is uncovered that the 3d (V) orbitals contribute to the out-of-plane. The electronic band structure shows two flat bands (F1 and F2) and Dirac points (D1 and D2) which further confirm that kagome V$_2$O$_3$ ML can also be used for topological properties. Besides, the Curie temperature of the V$_2$O$_3$ ML is calculated to be 640 K by Metropolis Monte Carlo (MC) simulations. △ Less

Submitted 25 January, 2024; originally announced January 2024.

Anisotropic magnetoresistance in single cubic crystals: A theory and its verification

Authors: Yu Miao, Junwen Sun, Cunxu Gao, Desheng Xue, X. R. Wang

Abstract: A theory of anisotropic magnetoresistance (AMR) and planar Hall effect (PHE) in single cubic crystals and its experimental verifications are presented for the current in the (001) plane. In contrast to the general belief that AMR and PHE in single crystals are highly sensitive to many internal and external effects and have no universal features, the theory predicts universal angular dependencies o… ▽ More A theory of anisotropic magnetoresistance (AMR) and planar Hall effect (PHE) in single cubic crystals and its experimental verifications are presented for the current in the (001) plane. In contrast to the general belief that AMR and PHE in single crystals are highly sensitive to many internal and external effects and have no universal features, the theory predicts universal angular dependencies of longitudinal and transverse resistivity and various characteristics when magnetization rotates in the (001) plane, the plane perpendicular to the current, and the plane containing the current and [001] direction. The universal angular dependencies are verified by the experiments on Fe30Co70 single cubic crystal film. The findings provide new avenues for fundamental research and applications of AMR and PHE, because single crystals offer advantages over polycrystalline materials for band structure and crystallographic orientation engineering. △ Less

Submitted 30 November, 2023; originally announced December 2023.

Ab-initio tensile tests applied to BCC refractory alloys

Authors: Vishnu Raghuraman, Saro San, Michael C. Gao, Michael Widom

Abstract: Refractory metals exhibit high strength at high temperature, but often lack ductility. Multiprinciple element alloys such as high entropy alloys offer the potential to improve ductility while maintaining strength, but we don't know $a-priori$ what compositions will be suitable. A number of measures have been proposed to predict the ductility of metals, notably the Pugh ratio, the Rice-Thomson D-pa… ▽ More Refractory metals exhibit high strength at high temperature, but often lack ductility. Multiprinciple element alloys such as high entropy alloys offer the potential to improve ductility while maintaining strength, but we don't know $a-priori$ what compositions will be suitable. A number of measures have been proposed to predict the ductility of metals, notably the Pugh ratio, the Rice-Thomson D-parameter, among others. Here we examine direct $ab-initio$ simulation of deformation under tensile strain, and we apply this to a variety of Nb- and Mo-based binary alloys and to several quaternary alloy systems. Our results exhibit peak stresses for elastic deformation, beyond which defects such as lattice slip, stacking faults, transformation, and twinning, relieve the stress. The peak stress grows strongly with increasing valence electron count. Correlations are examined among several physical properties, including the above-mentioned ductility parameters. △ Less

Submitted 5 December, 2023; v1 submitted 29 November, 2023; originally announced November 2023.

Comments: 22 pages, 13 figures, accepted for publication in Physical Review Materials

The statistics and sensitivity of axion wind detection with the homogeneous precession domain of superfluid helium-3

Authors: Joshua W. Foster, Christina Gao, William Halperin, Yonatan Kahn, Aarav Mande, Man Nguyen, Jan Schütte-Engel, John William Scott

Abstract: The homogeneous precession domain (HPD) of superfluid $^{3}$He has recently been identified as a detection medium which might provide sensitivity to the axion-nucleon coupling $g_{aNN}$ competitive with, or surpassing, existing experimental proposals. In this work, we make a detailed study of the statistical and dynamical properties of the HPD system in order to make realistic projections for a fu… ▽ More The homogeneous precession domain (HPD) of superfluid $^{3}$He has recently been identified as a detection medium which might provide sensitivity to the axion-nucleon coupling $g_{aNN}$ competitive with, or surpassing, existing experimental proposals. In this work, we make a detailed study of the statistical and dynamical properties of the HPD system in order to make realistic projections for a full-fledged experimental program. We include the effects of clock error and measurement error in a concrete readout scheme using superconducting qubits and quantum metrology. This work also provides a more general framework to describe the statistics associated with the axion gradient coupling through the treatment of a transient resonance with a non-stationary background in a time-series analysis. Incorporating an optimal data-taking and analysis strategy, we project a sensitivity approaching $g_{aNN} \sim 10^{-12}$ GeV$^{-1}$ across a decade in axion mass. △ Less

Submitted 13 December, 2024; v1 submitted 11 October, 2023; originally announced October 2023.

Comments: 15+7 pages, 9 figures; v2: schematic illustration added, specified details of measurement scheme. Version published in PRD

Report number: MIT-CTP/5601, RIKEN-iTHEMS-Report-23

Predictions and correlation analyses of Ellingham diagrams in binary oxides

Authors: Shun-Li Shang, Shuang Lin, Michael C. Gao, Darrell G. Schlom, Zi-Kui Liu

Abstract: Knowing oxide-forming ability is vital to gain desired or avoid deleterious oxides formation through tuning oxidizing environment and materials chemistry. Here, we have conducted a comprehensive thermodynamic analysis of 137 binary oxides using the presently predicted Ellingham diagrams. It is found that the active elements to form oxides easily are the f-block elements (lanthanides and actinides)… ▽ More Knowing oxide-forming ability is vital to gain desired or avoid deleterious oxides formation through tuning oxidizing environment and materials chemistry. Here, we have conducted a comprehensive thermodynamic analysis of 137 binary oxides using the presently predicted Ellingham diagrams. It is found that the active elements to form oxides easily are the f-block elements (lanthanides and actinides), elements in the groups II, III, and IV (alkaline earth, Sc, Y, Ti, Zr, and Hf), and Al and Li; while the noble elements with their oxides nonstable and easily reduced are coinage metals (Cu, Ag, and especially Au), Pt-group elements, and Hg and Se. Machine learning based sequential feature selection indicates that oxide-forming ability can be represented by electronic structures of pure elements, for example, their d- and s-valence electrons, Mendeleev numbers, and the groups, making the periodic table a useful tool to tailor oxide-forming ability. The other key elemental features to correlate oxide-forming ability are thermochemical properties such as melting points and standard entropy at 298 K of pure elements. It further shows that the present Ellingham diagrams enable qualitatively understanding and even predicting oxides formed in multicomponent materials, such as the Fe-20Cr-20Ni alloy (in wt.%) and the equimolar high entropy alloy of AlCoCrFeNi, which are in accordance with thermodynamic calculations using the CALPHAD approach and experimental observations in the literature. △ Less

Submitted 10 August, 2023; originally announced August 2023.

Dynamical nonlinear excitations induced by interaction quench in a two-dimensional box-trapped Bose-Einstein condensate

Authors: Zhen-Xia Niu, Chao Gao

Abstract: Manipulating nonlinear excitations, including solitons and vortices, is an essential topic in quantum many-body physics. A recent progress in this direction is a new protocol proposed in [Phys. Rev. Res. 2, 043256 (2020)] to produce dark solitons in a one-dimensional atomic Bose-Einstein condensate (BEC) by quenching inter-atomic interaction. Motivated by this work, we generalize the protocol to a… ▽ More Manipulating nonlinear excitations, including solitons and vortices, is an essential topic in quantum many-body physics. A recent progress in this direction is a new protocol proposed in [Phys. Rev. Res. 2, 043256 (2020)] to produce dark solitons in a one-dimensional atomic Bose-Einstein condensate (BEC) by quenching inter-atomic interaction. Motivated by this work, we generalize the protocol to a two-dimensional BEC and investigate the general scenario of its post-quench dynamics. For an isotropic disk trap with a hard-wall boundary, we find that successive inward-moving ring dark solitons (RDSs) can be induced from the edge, and the number of RDSs can be controlled by tuning the ratio of the after- and before-quench interaction strength across different critical values. The role the quench played on the profiles of the density, phase, and sound velocity is also investigated. Due to the snake instability, the RDSs then become vortex-antivortex pairs with peculiar dynamics managed by the initial density and the after-quench interaction. By tuning the geometry of the box traps, demonstrated as polygonal ones, more subtle dynamics of solitons and vortices are enabled. Our proposed protocol and the discovered rich dynamical effects on nonlinear excitations can be realized in future cold-atom experiments. △ Less

Submitted 9 January, 2024; v1 submitted 15 March, 2023; originally announced March 2023.

Comments: 7 pages, 5 figures

Journal ref: Chinese Phys. B 33, 020314 (2024)

Non-thermal dynamics in a spin-1/2 lattice Schwinger model

Authors: Chunping Gao, Zheng Tang, Fei Zhu, Yunbo Zhang, Han Pu, Li Chen

Abstract: Local gauge symmetry is intriguing for the study of quantum thermalization breaking. For example, in the high-spin lattice Schwinger model (LSM), the local U(1) gauge symmetry underlies the disorder-free many-body localization (MBL) dynamics of matter fields. This mechanism, however, would not work in a spin-1/2 LSM due to the absence of electric energy in the Hamiltonian. In this paper, we show t… ▽ More Local gauge symmetry is intriguing for the study of quantum thermalization breaking. For example, in the high-spin lattice Schwinger model (LSM), the local U(1) gauge symmetry underlies the disorder-free many-body localization (MBL) dynamics of matter fields. This mechanism, however, would not work in a spin-1/2 LSM due to the absence of electric energy in the Hamiltonian. In this paper, we show that the spin-1/2 LSM can also exhibit disorder-free MBL dynamics, as well as entropy prethermalization, by introducing a four-fermion interaction into the system. The interplay between the fermion interaction and U(1) gauge symmetry endows the gauge fields with an effectively disordered potential which is responsible for the thermalization breaking. It induces anomalous (i.e., non-thermal) behaviors in the long-time evolution of such quantities as local observables, entanglement entropy, and correlation functions. Our work offers a new platform to explore emergent non-thermal dynamics in state-of-the-art quantum simulators with gauge symmetries. △ Less

Submitted 1 March, 2023; v1 submitted 8 January, 2023; originally announced January 2023.

Unique quantum metallic state in the titanium sesquioxide heterointerface superconductor

Authors: Guanqun Zhang, Yixin Liu, Zhongfeng Ning, Guoan Li, Jinghui Wang, Yueshen Wu, Lijie Wang, Huanyi Xue, Chunlei Gao, Zhenghua An, Jun Li, Jie Shen, Gang Mu, Yan Chen, Wei Li

Abstract: The emergence of quantum metallic state marked by a saturating finite electrical resistance in the zero-temperature limit in a variety of two-dimensional superconductors injects an exciting momentum to the realm of heterostructure superconductivity. Despite much research efforts over last few decades, there is not yet a general consensus on the nature of this unexpected quantum metal. Here, we rep… ▽ More The emergence of quantum metallic state marked by a saturating finite electrical resistance in the zero-temperature limit in a variety of two-dimensional superconductors injects an exciting momentum to the realm of heterostructure superconductivity. Despite much research efforts over last few decades, there is not yet a general consensus on the nature of this unexpected quantum metal. Here, we report the observation of a unique quantum metallic state within the hallmark of Bose-metal in the titanium sesquioxide heterointerface superconductor Ti$_2$O$_3$/GaN. Remarkably, the quantum bosonic metallic state continuously tuned by a magnetic field in the vicinity of the two-dimensional superconductivity-metal transition persists in the normal phase, indicating the existence of composite bosons formed by electron Cooper pairs even in the normal phase. Our findings provide a distinct evidence for electron pairing in the normal phase of heterointerface superconductors, and shed fresh light on the pairing nature underlying heterointerface superconductivity. △ Less

Submitted 12 September, 2024; v1 submitted 8 November, 2022; originally announced November 2022.

Comments: 12 pages, 4 figures

Journal ref: ACS Applied Electronic Materials (2024)

Imaging the quantum melting of Wigner crystal with electronic quasicrystal order

Authors: Zhongjie Wang, Meng Zhao, Lu Liu, Chunzheng Wang, Fang Yang, Hua Wu, Chunlei Gao

Abstract: Wigner crystal, as the most fundamental exemplification where the many-body interaction forges the electrons into a solid, experiences an intriguing quantum melting where diverse intermediate phases are predicted to emerge near the quantum critical point. Indications of exotic Wigner orders like bubble phase, liquid-solid phase, and anisotropic Wigner phase have been established by optical or tran… ▽ More Wigner crystal, as the most fundamental exemplification where the many-body interaction forges the electrons into a solid, experiences an intriguing quantum melting where diverse intermediate phases are predicted to emerge near the quantum critical point. Indications of exotic Wigner orders like bubble phase, liquid-solid phase, and anisotropic Wigner phase have been established by optical or transport measurements. However, the direct visualization of lattice-scale melting order, which is of paramount importance to unequivocally uncover the melting nature, remains challenging and lacking. Noting that Wigner crystals have been achieved in the fractionally filled moire superlattice recently, here, via scanning tunneling microscope, we image the quantum melting of Wigner solid realized by further varying the moire superstructure in monolayer YbCl3/graphene heterostructure. The Wigner solid is constructed on the two-dimensional ensemble of interfacial electron-hole pairs derived from charge transfer. The interplay between certain moire potential and ionic potential leads to the quantum melting of Wigner solid evidenced by the emergence of electron-liquid characteristic, verifying the theoretical predictions. Particularly, akin to the classical quasicrystal made of atoms, a dodecagonal quasicrystal made of electrons, i.e., the Wigner quasicrytal, is visualized at the quantum melting point. In stark contrast to the incompressible Wigner solid, the Wigner quasicrytal hosts considerable liquefied nature unraveled by the interference ripples caused by scattering. By virtue of the two-dimensional charge transfer interface composed of monolayer heavy electron material and graphene, our discovery not only enriches the exploration and understanding of quantum solid-liquid melting, but also paves the way to directly probe the quantum critical order of correlated many-body system. △ Less

Submitted 5 September, 2022; originally announced September 2022.

Axion wind detection with the homogeneous precession domain of superfluid helium-3

Authors: Christina Gao, W. P. Halperin, Yonatan Kahn, Man Nguyen, Jan Schütte-Engel, J. W. Scott

Abstract: Axions and axion-like particles may couple to nuclear spins like a weak oscillating effective magnetic field, the "axion wind." Existing proposals for detecting the axion wind sourced by dark matter exploit analogies to nuclear magnetic resonance (NMR) and aim to detect the small transverse field generated when the axion wind resonantly tips the precessing spins in a polarized sample of material.… ▽ More Axions and axion-like particles may couple to nuclear spins like a weak oscillating effective magnetic field, the "axion wind." Existing proposals for detecting the axion wind sourced by dark matter exploit analogies to nuclear magnetic resonance (NMR) and aim to detect the small transverse field generated when the axion wind resonantly tips the precessing spins in a polarized sample of material. We describe a new proposal using the homogeneous precession domain (HPD) of superfluid helium-3 as the detection medium, where the effect of the axion wind is a small shift in the precession frequency of a large-amplitude NMR signal. We argue that this setup can provide broadband detection of multiple axion masses simultaneously, and has competitive sensitivity to other axion wind experiments such as CASPEr-Wind at masses below $10^{-7}$ eV by exploiting precision frequency metrology in the readout stage. △ Less

Submitted 25 September, 2022; v1 submitted 30 August, 2022; originally announced August 2022.

Comments: v2: typos fixed and references added. v1: 5+1 pages, 3 figures

Symmetry breaking and anomalous conductivity in a double moiré superlattice

Authors: Yuhao Li, Minmin Xue, Hua Fan, Cun-Fa Gao, Yan Shi, Yang Liu, K. Watanabe, T. Taniguchi, Yue Zhao, Fengcheng Wu, Xinran Wang, Yi Shi, Wanlin Guo, Zhuhua Zhang, Zaiyao Fei, Jiangyu Li

Abstract: A double moiré superlattice can be realized by stacking three layers of atomically thin two-dimensional materials with designer interlayer twisting or lattice mismatches. In this novel structure, atomic reconstruction of constituent layers could introduce significant modifications to the lattice symmetry and electronic structure at small twist angles. Here, we employ conductive atomic force micros… ▽ More A double moiré superlattice can be realized by stacking three layers of atomically thin two-dimensional materials with designer interlayer twisting or lattice mismatches. In this novel structure, atomic reconstruction of constituent layers could introduce significant modifications to the lattice symmetry and electronic structure at small twist angles. Here, we employ conductive atomic force microscopy (cAFM) to investigate symmetry breaking and local electrical properties in twisted trilayer graphene. We observe clear double moiré superlattices with two distinct moire periods all over the sample. At neighboring domains of the large moiré, the current exhibit either two- or six-fold rotational symmetry, indicating delicate symmetry breaking beyond the rigid model. Moreover, an anomalous current appears at the 'A-A' stacking site of the larger moiré, contradictory to previous observations on twisted bilayer graphene. Both behaviors can be understood by atomic reconstruction, and we also show that the cAFM signal of twisted graphene samples is dominated by the tip-graphene contact resistance that maps the local work function of twisted graphene and the metallic tip qualitatively. Our results unveil cAFM is an effective probe for visualizing atomic reconstruction and symmetry breaking in novel moiré superlattices, which could provide new insights for exploring and manipulating more exotic quantum states based on twisted van der Waals heterostructures. △ Less

Submitted 25 April, 2022; originally announced April 2022.

Synthetic U(1) Gauge Invariance in a Spin-1 Bose Gas

Authors: Chunping Gao, Jinghu Liu, Maolin Chang, Han Pu, Li Chen

Abstract: Recent experimental realizations of the lattice Schwinger model [Nature 587, 392 (2020) and Science 367, 1128 (2020)] open a door for quantum simulation of elementary particles and their interactions using ultracold atoms, in which the matter and gauge fields are constrained by a local U(1) gauge invariance known as the Gauss's law. Stimulated by such exciting progress, we propose a new scenario i… ▽ More Recent experimental realizations of the lattice Schwinger model [Nature 587, 392 (2020) and Science 367, 1128 (2020)] open a door for quantum simulation of elementary particles and their interactions using ultracold atoms, in which the matter and gauge fields are constrained by a local U(1) gauge invariance known as the Gauss's law. Stimulated by such exciting progress, we propose a new scenario in simulating the lattice Schwinger model in a spin-1 Bose-Einstein condensate. It is shown that our model naturally contains an interaction of the matter fields which respects the U(1) gauge symmetry but has no counterpart in the conventional Schwinger model. In addition to the Z2-ordered phase identified in the previous work, this additional interaction leads to a new Z3-ordered phase. We map out a rich phase diagram and identify that the continuous phase transitions from the disordered to the Z2-ordered and the Z3-ordered phases belong to the Ising and the 3-state Potts universality classes, respectively. Furthermore, the two ordered phases each possess a set of quantum scars which give rise to anomalous quantum dynamics when quenched to a special point in the phase diagram. Our proposal provides a novel platform for extracting emergent physics in cold-atom-based quantum simulators with gauge symmetries. △ Less

Submitted 1 March, 2023; v1 submitted 23 April, 2022; originally announced April 2022.

Nonlinear deformation and elasticity of BCC refractory metals and alloys

Authors: Vishnu Raghuraman, Michael Widom, Michael C. Gao

Abstract: Application of isotropic pressure or uniaxial strain alters the elastic properties of materials; sufficiently large strains can drive structural transformations. Linear elasticity describes stability against infinitesimal strains, while nonlinear elasticity describes the response to finite deformations. It was previously shown that uniaxial strain along [100] drives refractory metals and alloys to… ▽ More Application of isotropic pressure or uniaxial strain alters the elastic properties of materials; sufficiently large strains can drive structural transformations. Linear elasticity describes stability against infinitesimal strains, while nonlinear elasticity describes the response to finite deformations. It was previously shown that uniaxial strain along [100] drives refractory metals and alloys towards mechanical instabilities. These include an extensional instability, and a symmetry-breaking orthorhombic distortion caused by a Jahn-Teller-Peierls instability that splays the cubic lattice vectors. Here, we analyze these transitions in depth. Eigenvalues and eigenvectors of the Wallace tensor identify and classify linear instabilities in the presence of strain. We show that both instabilities are discontinuous, leading to discrete jumps in the lattice parameters. We provide physical intuition for the instabilities by analyzing the changes in first principles energy, stress, bond lengths and angles upon application of strain. Electronic band structure calculations show differential occupation of bonding and anti-bonding orbitals, driven by the changing bond lengths and leading to the structural transformations. Strain thresholds for these instabilities depend on the valence electron count. △ Less

Submitted 21 April, 2022; v1 submitted 2 February, 2022; originally announced February 2022.

Comments: 31 pages, 17 figures, 1 table, accepted to Physical Review Materials

Evidence for unconventional superconductivity in a spinel oxide

Authors: Huanyi Xue, Lijie Wang, Zhongjie Wang, Guanqun Zhang, Wei Peng, Shiwei Wu, Chunlei Gao, Zhenghua An, Yan Chen, Wei Li

Abstract: The charge frustration with the mixed-valence state inherent to LiTi$_2$O$_4$, which is found to be a unique spinel oxide superconductor, is the impetus for paying special attention to reveal the existence of intriguing superconducting properties. Here, we report a pronounced fourfold rotational symmetry of the superconductivity in high-quality single-crystalline LiTi$_2$O$_4$ (001) thin films. Bo… ▽ More The charge frustration with the mixed-valence state inherent to LiTi$_2$O$_4$, which is found to be a unique spinel oxide superconductor, is the impetus for paying special attention to reveal the existence of intriguing superconducting properties. Here, we report a pronounced fourfold rotational symmetry of the superconductivity in high-quality single-crystalline LiTi$_2$O$_4$ (001) thin films. Both the magnetoresistivity and upper critical field under an applied magnetic field manifest striking fourfold oscillations deep inside the superconducting state, whereas the anisotropy vanishes in the normal state, demonstrating that it is an intrinsic property of the superconducting phase. We attribute this behavior to the unconventional $d$-wave superconducting Cooper pairs with the irreducible representation of $E_g$ protected by $O_h$ point group in LiTi$_2$O$_4$. Our findings demonstrate the unconventional character of the pairing interaction in a three-dimensional spinel oxide superconductor and shed new light on the pairing mechanism of unconventional superconductivity. △ Less

Submitted 2 August, 2022; v1 submitted 26 October, 2021; originally announced October 2021.

Comments: 8 pages, 4 figures

Journal ref: ACS Nano 16, 19464 (2022)

Atomic Bose-Einstein condensate in a twisted-bilayer optical lattice

Authors: Zengming Meng, Liangwei Wang, Wei Han, Fangde Liu, Kai Wen, Chao Gao, Pengjun Wang, Cheng Chin, Jing Zhang

Abstract: Observation of strong correlations and superconductivity in twisted-bilayer-graphene have stimulated tremendous interest in fundamental and applied physics. In this system, the superposition of two twisted honeycomb lattices, generating a Moir$\acute{\mathrm{e}}$ pattern, is the key to the observed flat electronic bands, slow electron velocity and large density of states. Despite these observation… ▽ More Observation of strong correlations and superconductivity in twisted-bilayer-graphene have stimulated tremendous interest in fundamental and applied physics. In this system, the superposition of two twisted honeycomb lattices, generating a Moir$\acute{\mathrm{e}}$ pattern, is the key to the observed flat electronic bands, slow electron velocity and large density of states. Despite these observations, a full understanding of the emerging superconductivity from the coupled insulating layers and the appearance of a small magic angle remain a hot topic of research. Here, we demonstrate a quantum simulation platform to study superfluids in twisted bilayer lattices based on Bose-Einstein condensates loaded into spin-dependent optical lattices. The lattices are made of two sets of laser beams that independently address atoms in different spin states, which form the synthetic dimension of the two layers. The twisted angle of the two lattices is controlled by the relative angle of the laser beams. We show that atoms in each spin state only feel one set of the lattice and the interlayer coupling can be controlled by microwave coupling between the spin states. Our system allows for flexible control of both the inter- and intralayer couplings. Furthermore we directly observe the spatial Moir$\acute{\mathrm{e}}$ pattern and the momentum diffraction, which confirm the presence of atomic superfluid in the bilayer lattices. Our system constitutes a powerful platform to investigate the physics underlying the superconductivity in twisted-bilayer-graphene and to explore other novel quantum phenomena difficult to realize in materials. △ Less

Submitted 10 March, 2023; v1 submitted 30 September, 2021; originally announced October 2021.

Comments: 6 pages, 5 figures

Journal ref: Nature 615, 231 (2023)

Event driven 4D STEM acquisition with a Timepix3 detector: microsecond dwell time and faster scans for high precision and low dose applications

Authors: Daen Jannis, Christoph Hofer, Chuang Gao, Xiaobin Xie, Armand Béché, Timothy J. Pennycook, Jo Verbeeck

Abstract: Four dimensional scanning transmission electron microscopy (4D STEM) records the scattering of electrons in a material in great detail. The benefits offered by 4D STEM are substantial, with the wealth of data it provides facilitating for instance high precision, high electron dose efficiency phase imaging via center of mass or ptychography based analysis. However the requirement for a 2D image of… ▽ More Four dimensional scanning transmission electron microscopy (4D STEM) records the scattering of electrons in a material in great detail. The benefits offered by 4D STEM are substantial, with the wealth of data it provides facilitating for instance high precision, high electron dose efficiency phase imaging via center of mass or ptychography based analysis. However the requirement for a 2D image of the scattering to be recorded at each probe position has long placed a severe bottleneck on the speed at which 4D STEM can be performed. Recent advances in camera technology have greatly reduced this bottleneck, with the detection efficiency of direct electron detectors being especially well suited to the technique. However even the fastest frame driven pixelated detectors still significantly limit the scan speed which can be used in 4D STEM, making the resulting data susceptible to drift and hampering its use for low dose beam sensitive applications. Here we report the development of the use of an event driven Timepix3 direct electron camera that allows us to overcome this bottleneck and achieve 4D STEM dwell times down to 100~ns; orders of magnitude faster than what has been possible with frame based readout. We characterise the detector for different acceleration voltages and show that the method is especially well suited for low dose imaging and promises rich datasets without compromising dwell time when compared to conventional STEM imaging. △ Less

Submitted 8 December, 2021; v1 submitted 6 July, 2021; originally announced July 2021.

Ab-initio free energies of liquid metal alloys: application to the phase diagrams of Li-Na and K-Na

Authors: Yang Huang, Michael Widom, Michael C. Gao

Abstract: Comparison of free energies between different phases and different compositions underlies the prediction of alloy phase diagrams. To allow direct comparison, consistent reference points for the energies or enthalpies are required, and the entropy must be placed on an absolute scale, yielding absolute free energies. Here we derive absolute free energies of liquids from ab-initio molecular dynamics… ▽ More Comparison of free energies between different phases and different compositions underlies the prediction of alloy phase diagrams. To allow direct comparison, consistent reference points for the energies or enthalpies are required, and the entropy must be placed on an absolute scale, yielding absolute free energies. Here we derive absolute free energies of liquids from ab-initio molecular dynamics (AIMD) by combining the directly simulated enthalpies with an entropy derived from simulated densities and pair correlation functions. As an example of the power of this method we calculate the phase diagrams of two binary alkali metal alloys, Li-Na and K-Na, revealing a critical point and liquid-liquid phase separation in the former case, and a deep eutectic in the latter. Good agreement with experimental data demonstrates the power of this simple method. △ Less

Submitted 18 May, 2021; originally announced May 2021.

A large deviation theory perspective on nanoscale transport phenomena

Authors: David T. Limmer, Chloe Y. Gao, Anthony R. Poggioli

Abstract: Understanding transport processes in complex nanoscale systems, like ionic conductivities in nanofluidic devices or heat conduction in low dimensional solids, poses the problem of examining fluctuations of currents within nonequilibrium steady states and relating those fluctuations to nonlinear or anomalous responses. We have developed a systematic framework for computing distributions of time int… ▽ More Understanding transport processes in complex nanoscale systems, like ionic conductivities in nanofluidic devices or heat conduction in low dimensional solids, poses the problem of examining fluctuations of currents within nonequilibrium steady states and relating those fluctuations to nonlinear or anomalous responses. We have developed a systematic framework for computing distributions of time integrated currents in molecular models and relating cumulants of those distributions to nonlinear transport coefficients. The approach elaborated upon in this perspective follows from the theory of dynamical large deviations, benefits from substantial previous formal development, and has been illustrated in several applications. The framework provides a microscopic basis for going beyond traditional hydrodynamics in instances where local equilibrium assumptions break down, which are ubiquitous at the nanoscale. △ Less

Submitted 13 July, 2021; v1 submitted 12 April, 2021; originally announced April 2021.

Comments: Small revisions for clarity

On the molecular correlations that result in field-dependent conductivities in electrolyte solutions

Authors: Dominika Lesnicki, Chloe Y. Gao, David T. Limmer, Benjamin Rotenberg

Abstract: Employing recent advances in response theory and nonequilibrium ensemble reweighting, we study the dynamic and static correlations that give rise to an electric field-dependent ionic conductivity in electrolyte solutions. We consider solutions modeled with both implicit and explicit solvents, with different dielectric properties, and at multiple concentrations. Implicit solvent models at low conce… ▽ More Employing recent advances in response theory and nonequilibrium ensemble reweighting, we study the dynamic and static correlations that give rise to an electric field-dependent ionic conductivity in electrolyte solutions. We consider solutions modeled with both implicit and explicit solvents, with different dielectric properties, and at multiple concentrations. Implicit solvent models at low concentrations and small dielectric constants exhibit strongly field-dependent conductivities. We compared these results to the Onsager-Wilson theory of the Wien effect, which provides a qualitatively consistent prediction at low concentrations and high static dielectric constants, but is inconsistent away from these regimes. The origin of the discrepancy is found to be increased ion correlations under these conditions. Explicit solvent effects act to suppress nonlinear responses, yielding a weakly field-dependent conductivity over the range of physically realizable field strengths. By decomposing the relevant time correlation functions, we find that the insensitivity of the conductivity to the field results from the persistent frictional forces on the ions from the solvent. Our findings illustrate the utility of nonequilibrium response theory in rationalizing nonlinear transport behavior. △ Less

Submitted 9 June, 2021; v1 submitted 25 March, 2021; originally announced March 2021.

Comments: Small revisions for clarity

Principles of Low Dissipation Computing from a Stochastic Circuit Model

Authors: Chloe Ya Gao, David T. Limmer

Abstract: We introduce a thermodynamically consistent, minimal stochastic model for complementary logic gates built with field-effect transistors. We characterize the performance of such gates with tools from information theory and study the interplay between accuracy, speed, and dissipation of computations. With a few universal building blocks, such as the NOT and NAND gates, we are able to model arbitrary… ▽ More We introduce a thermodynamically consistent, minimal stochastic model for complementary logic gates built with field-effect transistors. We characterize the performance of such gates with tools from information theory and study the interplay between accuracy, speed, and dissipation of computations. With a few universal building blocks, such as the NOT and NAND gates, we are able to model arbitrary combinatorial and sequential logic circuits, which are modularized to implement computing tasks. We find generically that high accuracy can be achieved provided sufficient energy consumption and time to perform the computation. However, for low-energy computing, accuracy and speed are coupled in a way that depends on the device architecture and task. Our work bridges the gap between the engineering of low dissipation digital devices and theoretical developments in stochastic thermodynamics, and provides a platform to study design principles for low dissipation digital devices. △ Less

Submitted 1 August, 2021; v1 submitted 25 February, 2021; originally announced February 2021.

Comments: 13 pages, 7 figures

Journal ref: Phys. Rev. Research 3, 033169 (2021)

Residual Matrix Product State for Machine Learning

Authors: Ye-Ming Meng, Jing Zhang, Peng Zhang, Chao Gao, Shi-Ju Ran

Abstract: Tensor network, which originates from quantum physics, is emerging as an efficient tool for classical and quantum machine learning. Nevertheless, there still exists a considerable accuracy gap between tensor network and the sophisticated neural network models for classical machine learning. In this work, we combine the ideas of matrix product state (MPS), the simplest tensor network structure, and… ▽ More Tensor network, which originates from quantum physics, is emerging as an efficient tool for classical and quantum machine learning. Nevertheless, there still exists a considerable accuracy gap between tensor network and the sophisticated neural network models for classical machine learning. In this work, we combine the ideas of matrix product state (MPS), the simplest tensor network structure, and residual neural network and propose the residual matrix product state (ResMPS). The ResMPS can be treated as a network where its layers map the "hidden" features to the outputs (e.g., classifications), and the variational parameters of the layers are the functions of the features of the samples (e.g., pixels of images). This is different from neural network, where the layers map feed-forwardly the features to the output. The ResMPS can equip with the non-linear activations and dropout layers, and outperforms the state-of-the-art tensor network models in terms of efficiency, stability, and expression power. Besides, ResMPS is interpretable from the perspective of polynomial expansion, where the factorization and exponential machines naturally emerge. Our work contributes to connecting and hybridizing neural and tensor networks, which is crucial to further enhance our understand of the working mechanisms and improve the performance of both models. △ Less

Submitted 3 December, 2021; v1 submitted 22 December, 2020; originally announced December 2020.

Journal ref: SciPost Phys. 14, 142 (2023)

Machine Learning and Data Analytics for Design and Manufacturing of High-Entropy Materials Exhibiting Mechanical or Fatigue Properties of Interest

Authors: Baldur Steingrimsson, Xuesong Fan, Anand Kulkarni, Michael C. Gao, Peter K. Liaw

Abstract: This chapter presents an innovative framework for the application of machine learning and data analytics for the identification of alloys or composites exhibiting certain desired properties of interest. The main focus is on alloys and composites with large composition spaces for structural materials. Such alloys or composites are referred to as high-entropy materials (HEMs) and are here presented… ▽ More This chapter presents an innovative framework for the application of machine learning and data analytics for the identification of alloys or composites exhibiting certain desired properties of interest. The main focus is on alloys and composites with large composition spaces for structural materials. Such alloys or composites are referred to as high-entropy materials (HEMs) and are here presented primarily in context of structural applications. For each output property of interest, the corresponding driving (input) factors are identified. These input factors may include the material composition, heat treatment, manufacturing process, microstructure, temperature, strain rate, environment, or testing mode. The framework assumes the selection of an optimization technique suitable for the application at hand and the data available. Physics-based models are presented, such as for predicting the ultimate tensile strength (UTS) or fatigue resistance. We devise models capable of accounting for physics-based dependencies. We factor such dependencies into the models as a priori information. In case that an artificial neural network (ANN) is deemed suitable for the applications at hand, it is suggested to employ custom kernel functions consistent with the underlying physics, for the purpose of attaining tighter coupling, better prediction, and for extracting the most out of the - usually limited - input data available. △ Less

Submitted 5 December, 2020; originally announced December 2020.

Comments: Machine learning, Data analytics, Material design, Additive manufacturing, High-entropy material, Statistical regression, Sequential learning, Bayesian inference, Feature selection, Data curation, Inverse design representation, Forward prediction, Backward prediction, Joint optimization, Physics-based modeling, Reinforcement learning, Statistical fatigue life model, Low-data environment

Journal ref: Fundamental Studies in High-Entropy Materials. Publisher: Springer. Editors: Dr. Peter K. Liaw and Dr. James Brechtl. 2021

Ideal-Gas Approach to Hydrodynamics

Authors: Zhe-Yu Shi, Chao Gao, Hui Zhai

Abstract: Transport is one of the most important physical processes in all energy and length scales. Ideal gases and hydrodynamics are, respectively, two opposite limits of transport. Here, we present an unexpected mathematical connection between these two limits; that is, there exist situations that the solution to a class of interacting hydrodynamic equations with certain initial conditions can be exactly… ▽ More Transport is one of the most important physical processes in all energy and length scales. Ideal gases and hydrodynamics are, respectively, two opposite limits of transport. Here, we present an unexpected mathematical connection between these two limits; that is, there exist situations that the solution to a class of interacting hydrodynamic equations with certain initial conditions can be exactly constructed from the dynamics of noninteracting ideal gases. We analytically provide three such examples. The first two examples focus on scale-invariant systems, which generalize fermionization to the hydrodynamics of strongly interacting systems, and determine specific initial conditions for perfect density oscillations in a harmonic trap. The third example recovers the dark soliton solution in a one-dimensional Bose condensate. The results can explain a recent puzzling experimental observation in ultracold atomic gases by the Paris group and make further predictions for future experiments. We envision that extensive examples of such an ideal-gas approach to hydrodynamics can be found by systematical numerical search, which can find broad applications in different problems in various subfields of physics. △ Less

Submitted 10 December, 2021; v1 submitted 2 November, 2020; originally announced November 2020.

Comments: 10 pages, 4 figures

Journal ref: Physical Review X 11, 041031 (2021)

Orbital-collaborative Charge Density Wave in Monolayer VTe2

Authors: Qiucen Wu, Zhongjie Wang, Yucheng Guo, Fang Yang, Chunlei Gao

Abstract: Charge density waves in transition metal dichalcogenides have been intensively studied for their close correlation with Mott insulator, charge-transfer insulator, and superconductor. VTe2 monolayer recently comes into sight because of its prominent electron correlations and the mysterious origin of CDW orders. As a metal of more than one type of charge density waves, it involves complicated electr… ▽ More Charge density waves in transition metal dichalcogenides have been intensively studied for their close correlation with Mott insulator, charge-transfer insulator, and superconductor. VTe2 monolayer recently comes into sight because of its prominent electron correlations and the mysterious origin of CDW orders. As a metal of more than one type of charge density waves, it involves complicated electron-electron and electron-phonon interactions. Through a scanning tunneling microscopy study, we observed triple-Q 4-by-4 and single-Q 4-by-1 modulations with significant charge and orbital separation. The triple-Q 4-by-4 order arises strongly from the p-d hybridized states, resulting in a charge distribution in agreement with the V-atom clustering model. Associated with a lower Fermi level, the local single-Q 4-by-1 electronic pattern is generated with the p-d hybridized states remaining 4-by-4 ordered. In the spectroscopic study, orbital- and atomic- selective charge-density-wave gaps with the size up to ~400 meV were resolved on the atomic scale. △ Less

Submitted 15 January, 2020; originally announced January 2020.

Journal ref: Phys. Rev. B 101, 205105 (2020)

Recent advances in high-throughput superconductivity research

Authors: J. Yuan, V. Stanev, C. Gao, I. Takeuchi, K. Jin

Abstract: Superconducting materials find applications in a rapidly growing number of technological areas, and searching for novel superconductors continues to be a major scientific task. However, the steady increase in the complexity of candidate materials presents a big challenge to the researchers in the field. In particular, conventional experimental methods are not well suited to efficiently search for… ▽ More Superconducting materials find applications in a rapidly growing number of technological areas, and searching for novel superconductors continues to be a major scientific task. However, the steady increase in the complexity of candidate materials presents a big challenge to the researchers in the field. In particular, conventional experimental methods are not well suited to efficiently search for candidates in compositional space exponentially growing with the number of elements; neither do they permit quick extraction of reliable multidimensional phase diagrams delineating the physical parameters that control superconductivity. New research paradigms that can boost the speed and the efficiency of superconducting materials research are urgently needed. High-throughput methods for rapid screening and optimization of materials have demonstrated their utility for accelerating research in bioinformatics and pharmaceutical industry, yet remain rare in quantum materials research. In this paper, we will briefly review the history of high-throughput research paradigm and then focus on some recent applications of this paradigm in superconductivity research. We consider the role these methods can play in all stages of materials development, including high-throughput computation, synthesis, characterization, and the emerging field of machine learning for materials. The high-throughput paradigm will undoubtedly become an indispensable tool of superconductivity research in the near future. △ Less

Submitted 18 December, 2019; originally announced December 2019.

Comments: 23 pages, 28 figures

Journal ref: Supercond. Sci. Technol. 32 (2019) 123001 (Topical Review)

Field-dependent ionic conductivities from generalized fluctuation-dissipation relations

Authors: Dominika Lesnicki, Chloe Y. Gao, Benjamin Rotenberg, David T. Limmer

Abstract: We derive a relationship for the electric field dependent ionic conductivity in terms of fluctuations of time integrated microscopic variables. We demonstrate this formalism with molecular dynamics simulations of solutions of differing ionic strength with implicit solvent conditions and molten salts. These calculations are aided by a novel nonequilibrium statistical reweighting scheme that allows… ▽ More We derive a relationship for the electric field dependent ionic conductivity in terms of fluctuations of time integrated microscopic variables. We demonstrate this formalism with molecular dynamics simulations of solutions of differing ionic strength with implicit solvent conditions and molten salts. These calculations are aided by a novel nonequilibrium statistical reweighting scheme that allows for the conductivity to be computed as a continuous function of the applied field. In strong electrolytes, we find the fluctuations of the ionic current are Gaussian and subsequently the conductivity is constant with applied field. In weaker electrolytes and molten salts, we find the fluctuations of the ionic current are strongly non-Gaussian and the conductivity increases with applied field. This nonlinear behavior, known phenomenologically for dilute electrolytes as the Onsager-Wien effect, is general and results from the suppression of ionic correlations at large applied fields, as we elucidate through both dynamic and static correlations within nonequilibrium steady-states. △ Less

Submitted 18 March, 2020; v1 submitted 22 October, 2019; originally announced October 2019.

Comments: 6 pages, 3 figures

Journal ref: Phys. Rev. Lett. 124, 206001 (2020)

Warm dense matter simulation via electron temperature dependent deep potential molecular dynamics

Authors: Yuzhi Zhang, Chang Gao, Linfeng Zhang, Han Wang, Mohan Chen

Abstract: Simulating warm dense matter that undergoes a wide range of temperatures and densities is challenging. Predictive theoretical models, such as quantum-mechanics-based first-principles molecular dynamics (FPMD), require a huge amount of computational resources. Herein, we propose a deep learning based scheme, called electron temperature dependent deep potential molecular dynamics (TDDPMD), for effic… ▽ More Simulating warm dense matter that undergoes a wide range of temperatures and densities is challenging. Predictive theoretical models, such as quantum-mechanics-based first-principles molecular dynamics (FPMD), require a huge amount of computational resources. Herein, we propose a deep learning based scheme, called electron temperature dependent deep potential molecular dynamics (TDDPMD), for efficiently simulating warm dense matter with the accuracy of FPMD. The TDDPMD simulation is several orders of magnitudes faster than FPMD, and, unlike FPMD, its efficiency is not affected by the electron temperature. We apply the TDDPMD scheme to beryllium (Be) in a wide range of temperatures (0.4 to 2500 eV) and densities (3.50 to 8.25 g/cm$^3$). Our results demonstrate that the TDDPMD method not only accurately reproduces the structural properties of Be along the principal Hugoniot curve at the FPMD level, but also yields even more reliable diffusion coefficients than typical FPMD simulations due to its ability to simulate larger systems with longer time. △ Less

Submitted 31 August, 2019; originally announced September 2019.

Comments: 4 figures

Direct observation of van der Waals stacking dependent interlayer magnetism

Authors: Weijong Chen, Zeyuan Sun, Lehua Gu, Xiaodong Xu, Shiwei Wu, Chunlei Gao

Abstract: Controlling the crystal structure is a powerful approach for manipulating the fundamental properties of solids. Unique to two-dimensional (2D) van der Waals materials, the control can be achieved by modifying the stacking order through rotation and translation between the layers. Here, we report the first observation of stacking dependent interlayer magnetism in the 2D magnetic semiconductor, chro… ▽ More Controlling the crystal structure is a powerful approach for manipulating the fundamental properties of solids. Unique to two-dimensional (2D) van der Waals materials, the control can be achieved by modifying the stacking order through rotation and translation between the layers. Here, we report the first observation of stacking dependent interlayer magnetism in the 2D magnetic semiconductor, chromium tribromide (CrBr3), enabled by the successful growth of its monolayer and bilayer through molecular beam epitaxy. Using in situ spin-polarized scanning tunneling microscopy and spectroscopy, we directly correlated the atomic lattice structure with observed magnetic order. We demonstrated that while individual CrBr3 monolayer is ferromagnetic, the interlayer coupling in bilayer depends strongly on the stacking order and can be either ferromagnetic or antiferromagnetic. Our observations provide direct experimental evidence for exploring the stacking dependent layered magnetism, and pave the way for manipulating 2D magnetism with unique layer twist angle control. △ Less

Submitted 7 June, 2019; originally announced June 2019.

Comments: originally submitted version, 12 pages, 4 figures

Journal ref: Science 366, 983-987 (2019)

Giant and nonreciprocal second harmonic generation from layered antiferromagnetism in bilayer CrI3

Authors: Zeyuan Sun, Yangfan Yi, Tiancheng Song, Genevieve Clark, Bevin Huang, Yuwei Shan, Shuang Wu, Di Huang, Chunlei Gao, Zhanghai Chen, Michael McGuire, Ting Cao, Di Xiao, Wei-Tao Liu, Wang Yao, Xiaodong Xu, Shiwei Wu

Abstract: Layered antiferromagnetism is the spatial arrangement of ferromagnetic layers with antiferromagnetic interlayer coupling. Recently, the van der Waals magnet, chromium triiodide (CrI3), emerged as the first layered antiferromagnetic insulator in its few-layer form, opening up ample opportunities for novel device functionalities. Here, we discovered an emergent nonreciprocal second order nonlinear o… ▽ More Layered antiferromagnetism is the spatial arrangement of ferromagnetic layers with antiferromagnetic interlayer coupling. Recently, the van der Waals magnet, chromium triiodide (CrI3), emerged as the first layered antiferromagnetic insulator in its few-layer form, opening up ample opportunities for novel device functionalities. Here, we discovered an emergent nonreciprocal second order nonlinear optical effect in bilayer CrI3. The observed second harmonic generation (SHG) is giant: several orders of magnitude larger than known magnetization induced SHG and comparable to SHG in the best 2D nonlinear optical materials studied so far (e.g. MoS2). We showed that while the parent lattice of bilayer CrI3 is centrosymmetric and thus does not contribute to the SHG signal, the observed nonreciprocal SHG originates purely from the layered antiferromagnetic order, which breaks both spatial inversion and time reversal symmetries. Furthermore, polarization-resolved measurements revealed the underlying C2h symmetry, and thus monoclinic stacking order in CrI3 bilayers, providing crucial structural information for the microscopic origin of layered antiferromagnetism. Our results highlight SHG as a highly sensitive probe that can reveal subtle magnetic order and open novel nonlinear and nonreciprocal optical device possibilities based on 2D magnets. △ Less

Submitted 6 April, 2019; originally announced April 2019.

Journal ref: Nature 572, 497-501 (2019)

Dynamical Fractal in Quantum Gases with Discrete Scaling Symmetry

Authors: Chao Gao, Hui Zhai, Zhe-Yu Shi

Abstract: Inspired by the similarity between the fractal Weierstrass function and quantum systems with discrete scaling symmetry, we establish general conditions under which the dynamics of a quantum system will exhibit fractal structure in the time domain. As an example, we discuss the dynamics of the Loschmidt amplitude and the zero-momentum occupation of a single particle moving in a scale invariant… ▽ More Inspired by the similarity between the fractal Weierstrass function and quantum systems with discrete scaling symmetry, we establish general conditions under which the dynamics of a quantum system will exhibit fractal structure in the time domain. As an example, we discuss the dynamics of the Loschmidt amplitude and the zero-momentum occupation of a single particle moving in a scale invariant $1/r^2$ potential. In order to show these conditions can be realized in ultracold atomic gases, we perform numerical simulations with practical experimental parameters, which shows that the dynamical fractal can be observed in realistic time scales. The predication can be directly verified in current cold atom experiments. △ Less

Submitted 21 January, 2019; originally announced January 2019.

Comments: 5 pages, 4 figures

Journal ref: Phys. Rev. Lett. 122, 230402 (2019)

Universal Dynamics of a Degenerate Bose Gas Quenched to Unitarity

Authors: Chao Gao, Mingyuan Sun, Peng Zhang, Hui Zhai

Abstract: Motivated by an unexpected experimental observation from the Cambridge group, [Eigen {\it et al.,} Nature {\bf563}, 221 (2018)], we study the evolution of the momentum distribution of a degenerate Bose gas quenched from the weakly interacting to the unitarity regime. For the two-body problem, we establish a relation that connects the momentum distribution at a long time to a sub-leading term in th… ▽ More Motivated by an unexpected experimental observation from the Cambridge group, [Eigen {\it et al.,} Nature {\bf563}, 221 (2018)], we study the evolution of the momentum distribution of a degenerate Bose gas quenched from the weakly interacting to the unitarity regime. For the two-body problem, we establish a relation that connects the momentum distribution at a long time to a sub-leading term in the initial wave function. For the many-body problem, we employ the time-dependent Bogoliubov variational wave function and find that, in certain momentum regimes, the momentum distribution at long times displays the same exponential behavior found by the experiment. Moreover, we find that this behavior is universal and independent of the short-range details of the interaction potential. Consistent with the relation found in the two-body problem, we also numerically show that this exponential form is hidden in the same sub-leading term of the Bogoliubov wave function in the initial stages. Our results establish a consistent picture to understand the universal dynamics observed in the Cambridge experiment. △ Less

Submitted 23 December, 2019; v1 submitted 17 December, 2018; originally announced December 2018.

Comments: 5 pages, 3 figures. v2: supplementary material added. Physical Review Letters, to appear

Journal ref: Phys. Rev. Lett. 124, 040403 (2020)

Nonlinear transport coefficients from large deviation functions

Authors: Chloe Ya Gao, David T. Limmer

Abstract: Nonlinear response occurs naturally when a strong perturbation takes a system far from equilibrium. Despite of its omnipresence in nanoscale systems, it is difficult to predict in a general and efficient way. Here we introduce a way to compute arbitrarily high order transport coefficients of stochastic systems, using the framework of large deviation theory. Leveraging time reversibility in the mic… ▽ More Nonlinear response occurs naturally when a strong perturbation takes a system far from equilibrium. Despite of its omnipresence in nanoscale systems, it is difficult to predict in a general and efficient way. Here we introduce a way to compute arbitrarily high order transport coefficients of stochastic systems, using the framework of large deviation theory. Leveraging time reversibility in the microscopic dynamics, we relate nonlinear response to equilibrium multi-time correlation functions among both time reversal symmetric and asymmetric observables, which can be evaluated from derivatives of large deviation functions. This connection establishes a thermodynamic-like relation for nonequilibrium response and provides a practical route to its evaluation, as large deviation functions are amenable to importance sampling. We demonstrate the generality and efficiency of this method in predicting transport coefficients in single particle systems and an interacting system exhibiting thermal rectification. △ Less

Submitted 6 May, 2019; v1 submitted 4 December, 2018; originally announced December 2018.

Comments: 10 pages, 4 figures

Steady-state phase diagram of quantum gases in a lattice coupled to a membrane

Authors: Chao Gao, Zhaoxin Liang

Abstract: In a recent experiment [Vochezer {\it et al.,} Phys. Rev. Lett. \textbf{120}, 073602 (2018)], a novel kind of hybrid atom-opto-mechanical system has been realized by coupling atoms in a lattice to a membrane. While such system promises a viable contender in the competitive field of simulating non-equilibrium many-body physics, its complete steady-state phase diagram is still lacking. Here we study… ▽ More In a recent experiment [Vochezer {\it et al.,} Phys. Rev. Lett. \textbf{120}, 073602 (2018)], a novel kind of hybrid atom-opto-mechanical system has been realized by coupling atoms in a lattice to a membrane. While such system promises a viable contender in the competitive field of simulating non-equilibrium many-body physics, its complete steady-state phase diagram is still lacking. Here we study the phase diagram of this hybrid system based on an atomic Bose-Hubbard model coupled to a quantum harmonic oscillator. We take both the expectation value of the bosonic operator and the mechanical motion of the membrane as order parameters, and thereby identify four different quantum phases. Importantly, we find the atomic gas in the steady state of such non-equilibrium setting undergoes a superfluid-Mott-insulator transition when the atom-membrane coupling is tuned to increase. Such steady-state phase transition can be seen as the non-equilibrium counterpart of the conventional superfluid-Mott-insulator transition in the ground state of Bose-Hubbard model. Further, no matter which phase the quantum gas is in, the mechanic motion of the membrane exhibits a transition from an incoherent vibration to a coherent one when the atom-membrane coupling increases, agreeing with the experimental observations. Our present study provides a simple way to study non-equilibrium many-body physics that is complementary to ongoing experiments on the hybrid atomic and opto-mechanical systems. △ Less

Submitted 8 November, 2018; v1 submitted 18 October, 2018; originally announced October 2018.

Comments: 7 pages, 3 figures; v2: Fig1(a) replaced

Journal ref: Phys. Rev. A 99, 013629 (2019)

Critical behavior of order parameter at the nonequilibrium phase transition of the Ising model

Authors: Bin Li, Chao Gao, Gao Xianlong, Pei Wang

Abstract: After a quench of transverse field, the asymptotic long-time state of Ising model displays a transition from a ferromagnetic phase to a paramagnetic phase as the post-quench field strength increases, which is revealed by the vanishing of the order parameter defined as the averaged magnetization over time. We estimate the critical behavior of the magnetization at this nonequilibrium phase transitio… ▽ More After a quench of transverse field, the asymptotic long-time state of Ising model displays a transition from a ferromagnetic phase to a paramagnetic phase as the post-quench field strength increases, which is revealed by the vanishing of the order parameter defined as the averaged magnetization over time. We estimate the critical behavior of the magnetization at this nonequilibrium phase transition by using mean-field approximation. In the vicinity of the critical field, the magnetization vanishes as the inverse of a logarithmic function, which is significantly distinguished from the critical behavior of order parameter at the corresponding equilibrium phase transition, i.e. a power-law function. △ Less

Submitted 25 August, 2018; v1 submitted 22 August, 2018; originally announced August 2018.

Comments: 6 pages, 4 figures

Journal ref: J. Phys.: Condens. Matter 31, 075801 (2019)

DCA for genome-wide epistasis analysis: the statistical genetics perspective

Authors: Chen-Yi Gao, Fabio Cecconi, Angelo Vulpiani, Hai-Jun Zhou, Erik Aurell

Abstract: Direct Coupling Analysis (DCA) is a now widely used method to leverage statistical information from many similar biological systems to draw meaningful conclusions on each system separately. DCA has been applied with great success to sequences of homologous proteins, and also more recently to whole-genome population-wide sequencing data. We here argue that the use of DCA on the genome scale is cont… ▽ More Direct Coupling Analysis (DCA) is a now widely used method to leverage statistical information from many similar biological systems to draw meaningful conclusions on each system separately. DCA has been applied with great success to sequences of homologous proteins, and also more recently to whole-genome population-wide sequencing data. We here argue that the use of DCA on the genome scale is contingent on fundamental issues of population genetics. DCA can be expected to yield meaningful results when a population is in the Quasi-Linkage Equilibrium (QLE) phase studied by Kimura and others, but not, for instance, in a phase of Clonal Competition. We discuss how the exponential (Potts model) distributions emerge in QLE, and compare couplings to correlations obtained in a study of about 3,000 genomes of the human pathogen Streptococcus pneumoniae. △ Less

Submitted 10 August, 2018; originally announced August 2018.

Comments: 9 pages, 5 figures

Fulde-Ferrell-Larkin-Ovchinnikov pairing states of a polarized dipolar Fermi gas trapped in a one-dimensional optical lattice

Authors: Xingbo Wei, Chao Gao, Reza Asgari, Pei Wang, Gao Xianlong

Abstract: We study the interplay between the long- and short-range interaction of a one-dimensional optical lattice system of two-component dipolar fermions by using the density matrix renormalization group method. The atomic density profile, pairing-pairing correlation function, and the compressibility are calculated in the ground state, from which we identify the parameter region of the Fulde-Ferrell-Lark… ▽ More We study the interplay between the long- and short-range interaction of a one-dimensional optical lattice system of two-component dipolar fermions by using the density matrix renormalization group method. The atomic density profile, pairing-pairing correlation function, and the compressibility are calculated in the ground state, from which we identify the parameter region of the Fulde-Ferrell-Larkin-Ovchinnikov (FFLO) pairing state, half-metal (HM) state, FFLO-HM state, and the normal polarized state, and thus the phase diagram in the coordinates of the long- and short-range interaction strength. The effect of the long-range dipolar interaction on the FFLO state is discussed in details. We find that the long-range part of the dipole-dipole interaction does not sweep away the FFLO superconducting region that is driven by the short-range interaction in the Hubbard model, and thus the FFLO state survives in the wide parameter space of the long-range interaction, polarization and the filling. △ Less

Submitted 27 August, 2018; v1 submitted 5 June, 2018; originally announced June 2018.

Comments: 8 pages, 11 figures, final version

Journal ref: Phys. Rev. A 98, 023631 (2018)

Possible structural origin of superconductivity in Sr-doped Bi2Se3

Authors: Zhuojun Li, Meng Wang, Dejiong Zhang, Nan Feng, Wenxiang Jiang, Chaoqun Han, Weijiong Chen, Mao Ye, Chunlei Gao, Jinfeng Jia, Jixue Li, Shan Qiao, Dong Qian, Ben Xu, He Tian, Bo Gao

Abstract: Doping bismuth selenide (Bi2Se3) with elements such as copper and strontium (Sr) can induce superconductivity, making the doped materials interesting candidates to explore potential topological superconducting behaviors. It was thought that the superconductivity of doped Bi2Se3 was induced by dopant atoms intercalated in van der Waals gaps. However, several experiments have shown that the intercal… ▽ More Doping bismuth selenide (Bi2Se3) with elements such as copper and strontium (Sr) can induce superconductivity, making the doped materials interesting candidates to explore potential topological superconducting behaviors. It was thought that the superconductivity of doped Bi2Se3 was induced by dopant atoms intercalated in van der Waals gaps. However, several experiments have shown that the intercalation of dopant atoms may not necessarily make doped Bi2Se3 superconducting. Thus, the structural origin of superconductivity in doped Bi2Se3 remains an open question. Herein, we combined material synthesis and characterization, high-resolution transmission electron microscopy, and first-principles calculations to study the doping structure of Sr-doped Bi2Se3. We found that the emergence of superconductivity is strongly related with n-type dopant atoms. Atomic-level energy-dispersive X-ray mapping revealed various n-type Sr dopants that occupy intercalated and interstitial positions. First-principles calculations showed that the formation energy of a specific interstitial Sr doping position depends strongly on Sr doping level. This site changes from a metastable position at low Sr doping level to a stable position at high Sr doping level. The calculation results explain why quenching is necessary to obtain superconducting samples when the Sr doping level is low and also why slow furnace cooling can yield superconducting samples when the Sr doping level is high. Our findings suggest that Sr atoms doped at interstitial locations, instead of those intercalated in van der Waals gaps, are most likely to be responsible for the emergence of superconductivity in Sr-doped Bi2Se3. △ Less

Submitted 7 March, 2018; originally announced March 2018.

Comments: 21 pages, 4 figures

Journal ref: Phys. Rev. Materials 2, 014201(2018)

Atom-dimer scattering in heteronuclear mixture with finite intra-species scattering length

Authors: Chao Gao, Peng Zhang

Abstract: We study the three-body problem of two ultracold identical bosonic atoms (denoted by $B$) and one extra atom (denoted by $X$), where the scattering length $a_{BX}$ between each bosonic atom and atom $X$ is resonantly large and positive. We calculate the scattering length $a_{\rm ad}$ between one bosonic atom and the shallow dimer formed by the other bosonic atom and atom $X$, and investigate the e… ▽ More We study the three-body problem of two ultracold identical bosonic atoms (denoted by $B$) and one extra atom (denoted by $X$), where the scattering length $a_{BX}$ between each bosonic atom and atom $X$ is resonantly large and positive. We calculate the scattering length $a_{\rm ad}$ between one bosonic atom and the shallow dimer formed by the other bosonic atom and atom $X$, and investigate the effect induced by the interaction between the two bosonic atoms. We find that even if this interaction is weak (i.e., the corresponding scattering length $a_{BB}$ is of the same order of the van der Waals length $r_{\rm vdW}$ or even smaller), it can still induce a significant effect for the atom--dimer scattering length $a_{\rm ad}$. Explicitly, an atom--dimer scattering resonance can always occur when the value of $a_{BB}$ varies in the region with $|a_{BB}|\lesssim r_{\rm vdW}$. As a result, both the sign and the absolute value of $a_{\rm ad}$, as well as the behavior of the $a_{\rm ad}$-$a_{BX}$ function, depends sensitively on the exact value of $a_{BB}$. Our results show that, for a good quantitative theory, the intra-species interaction is required to be taken into account for this heteronuclear system, even if this interaction is weak. △ Less

Submitted 14 January, 2018; originally announced January 2018.

Comments: 9 pages, 10 figures

Journal ref: Phys. Rev. A 97, 042701 (2018)

Information entropy of liquid metals

Authors: M. C. Gao, M. Widom

Abstract: Correlations reduce the configurational entropies of liquids below their ideal gas limits. By means of first principles molecular dynamics simulations, we obtain accurate pair correlation functions of liquid metals, then subtract the mutual information content of these correlations from the ideal gas entropies to predict the absolute entropies over a broad range of temperatures. We apply this meth… ▽ More Correlations reduce the configurational entropies of liquids below their ideal gas limits. By means of first principles molecular dynamics simulations, we obtain accurate pair correlation functions of liquid metals, then subtract the mutual information content of these correlations from the ideal gas entropies to predict the absolute entropies over a broad range of temperatures. We apply this method to liquid aluminum and copper and demonstrate good agreement with experimental measurements, then we apply it to predict the entropy of a liquid aluminum-copper alloy. Corrections due to electronic entropy and many-body correlations are discussed. △ Less

Submitted 20 February, 2018; v1 submitted 20 December, 2017; originally announced December 2017.

Unconventional pairing in single FeSe layers

Authors: Jasmin Jandke, Fang Yang, Patrik Hlobil, Tobias Engelhardt, Dominik Rau, Khalil Zakeri, Chunlei Gao, Jörg Schmalian, Wulf Wulfhekel

Abstract: The pairing mechanism in iron-based superconductors is believed to be unconventional, i.e. not phonon-mediated. The achieved transition temperatures Tc in these superconductors are still significantly below those of some of the cuprates, with the exception of single layer FeSe films on SrTiO3 showing a Tc between 60 and 100 K, i.e. an order of magnitude larger than in bulk FeSe. This enormous incr… ▽ More The pairing mechanism in iron-based superconductors is believed to be unconventional, i.e. not phonon-mediated. The achieved transition temperatures Tc in these superconductors are still significantly below those of some of the cuprates, with the exception of single layer FeSe films on SrTiO3 showing a Tc between 60 and 100 K, i.e. an order of magnitude larger than in bulk FeSe. This enormous increase of Tc demonstrates the potential of interface engineering for superconductivity, yet the underlying mechanism of Cooper pairing is not understood. Both conventional and unconventional mechanisms have been discussed. Here we report a direct measurement of the electron-boson coupling function in FeSe on SrTiO3 using inelastic electron scattering which shows that the excitation spectrum becomes fully gapped below Tc strongly supporting a predominantly electronic pairing mechanism. We also find evidence for strong electron-phonon coupling of low energy electrons, which is however limited to regions near structural domain boundaries. △ Less

Submitted 1 August, 2018; v1 submitted 24 October, 2017; originally announced October 2017.

Comments: 10 pages, 7 figures

Journal ref: Phys. Rev. B 100, 020503 (2019)

Transport Coefficients from Large Deviation Functions

Authors: Chloe Ya Gao, David T. Limmer

Abstract: We describe a method for computing transport coefficients from the direct evaluation of large deviation function. This method is general, relying on only equilibrium fluctuations, and is statistically efficient, employing trajectory based importance sampling. Equilibrium fluctuations of molecular currents are characterized by their large deviation functions, which is a scaled cumulant generating f… ▽ More We describe a method for computing transport coefficients from the direct evaluation of large deviation function. This method is general, relying on only equilibrium fluctuations, and is statistically efficient, employing trajectory based importance sampling. Equilibrium fluctuations of molecular currents are characterized by their large deviation functions, which is a scaled cumulant generating function analogous to the free energy. A diffusion Monte Carlo algorithm is used to evaluate the large deviation functions, from which arbitrary transport coefficients are derivable. We find significant statistical improvement over traditional Green-Kubo based calculations. The systematic and statistical errors of this method are analyzed in the context of specific transport coefficient calculations, including the shear viscosity, interfacial friction coefficient, and thermal conductivity. △ Less

Submitted 19 October, 2017; v1 submitted 26 September, 2017; originally announced September 2017.

Comments: 11 pages, 5 figures