54 citations · 160 across the 23 of their papers we have counts for
23 papers
Dirac Cones in d-wave Altermagnets Enable High-Conductivity and High-Efficiency Spin Sources
Tianye Yu, Junwen Lai, Peitao Liu +2
Low critical charge-current density and low energy dissipation are highly desired in magnetic random-access memories, requiring spin sources to exhibit both high charge-to-spin con…
Ai2-Kit: Streamlining AI-Accelerated Ab Initio Workflows for Complex Chemical Systems
Sheng Bi, Wei-Hong Xu, Yong-Bin Zhuang +47
Molecular simulations of complex chemical systems, such as catalysis, electrochemistry, and energy storage, often need to capture the interplay of effects such as electronic struct…
High-pressure phase stability and superconductivity in La-Zr-H hydrides
Ijaz shahid, Maxim A. Grebeniuk, Jinbin Zhao +8
Hydrogen-rich ternary hydrides are promising candidates for high-Tc superconductivity at megabar pressures, yet their chemical space is vast and largely unexplored. Combining evolu…
Efficient small-cell sampling for machine-learning potentials of multi-principal element alloys
Yan Liu, Jiantao Wang, Hongkun Deng +3
Multi-principal element alloys (MPEAs) exhibit exceptional properties but face significant challenges in developing accurate machine-learning potentials (MLPs) due to their vast co…
Atomistic mechanisms of phase transitions in all-temperature barocaloric material KPF
Jiantao Wang, Yi-Chi Zhang, Yan Liu +6
Conventional barocaloric materials typically exhibit limited operating temperature ranges. In contrast, KPF has recently been reported to achieve an exceptional all-temperature…
Diverse polymorphs and phase transitions in van der Waals InSe
Mingfeng Liu, Jiantao Wang, Peitao Liu +4
Van der Waals InSe has garnered significant attention due to its unique properties and wide applications associated with its rich polymorphs and polymorphic phase transitio…
-Wave Flat Fermi Surface in Altermagnets Enables Maximum Charge-to-Spin Conversion
Junwen Lai, Tianye Yu, Peitao Liu +4
Altermagnets combine antiferromagnetic order with ferromagnet-like spin splitting, a duality that unlocks ultrafast spin-dependent responses. This unique property creates unprecede…
Nonlinear optical response in kagome lattice with inversion symmetry breaking
Xiangyang Liu, Junwen Lai, Jie Zhan +5
The kagome lattice is a fundamental model structure in condensed matter physics and materials science featuring symmetry-protected flat bands, saddle points, and Dirac points. This…
Magnetism and weak electronic correlations in Kagome metal ScVSn
Tianye Yu, Junwen Lai, Xiangyang Liu +3
As one class of typical quantum materials, Kagome metals in VSb( = K, Rb, Cs) have attracted extensive attentions due to their interesting physical properties and dif…
Néel vector-dependent anomalous transport in altermagnetic metal CrSb
Tianye Yu, Ijaz Shahid, Peitao Liu +3
Altermagnets are predicted to exhibit anomalous transport phenomena, such as the anomalous Hall and Nernst effects, as observed in ferromagnets but with a vanishing net magnetic mo…
Quantum Delocalization Enables Water Dissociation on Ru(0001)
Yu Cao, Jiantao Wang, Mingfeng Liu +7
We revisit the long-standing question of whether water molecules dissociate on the Ru(0001) surface through nanosecond-scale path-integral molecular dynamics simulations on a sizab…
The Fe-N system: crystal structure prediction, phase stability, and mechanical properties
Ergen Bao, Jinbin Zhao, Qiang Gao +6
Nitriding introduces nitrides into the surface of steels, significantly enhancing the surface me-chanical properties. By combining the variable composition evolutionary algorithm a…
Efficient moment tensor machine-learning interatomic potential for accurate description of defects in Ni-Al Alloys
Jiantao Wang, Peitao Liu, Heyu Zhu +5
Combining the efficiency of semi-empirical potentials with the accuracy of quantum mechanical methods, machine-learning interatomic potentials (MLIPs) have significantly advanced a…
Origin of the charge density wave state in BaFeAl
Yuping Li, Mingfeng Liu, Jiangxu Li +7
Recently, a first-order phase transition associated with charge density wave (CDW) has been observed at low temperatures in intermetallic compound BaFeAl. However, this tra…
Ab-initio study of quantum oscillation in altermagnetic and nonmagnetic phases of RuO
Yingliang Huang, Junwen Lai, Jie Zhan +5
Altermagnet (AM) is a new proposed magnetic state with collinear antiferromagnetic ground state but presents some transport properties that were only believed to exist in ferromagn…
Electric field tunable non-linear Hall terahertz detector in Dual quantum spin Hall insulator
Junwen Lai, Jie Zhan, Peitao Liu +2
Nonlinear Hall effect (NHE) can be generated via Berry curvature dipole (BCD) on nonequilibrium Fermi surface in a non-magnetic system without inversion symmetry.To achieve a large…
Prediction of dual quantum spin Hall insulator in NbIrTe monolayer
Xiangyang Liu, Junwen Lai, Jie Zhan +5
Dual quantum spin Hall insulator (QSHI) is a newly discovered topological state in the 2D material TaIrTe, exhibiting both a traditional band gap at charge neutrality poi…
Switchable quantized signal between longitudinal conductance and Hall conductance in dual quantum spin Hall insulator TaIrTe
Junwen Lai, Xiangyang Liu, Jie Zhan +4
Topological insulating states in two-dimensional (2D) materials are ideal systems to study different types of quantized response signals due to their in gap metallic states. Very r…
Layer-by-layer phase transformation in TiO revealed by machine learning molecular dynamics simulations
Mingfeng Liu, Jiantao Wang, Junwei Hu +11
Reconstructive phase transitions involving breaking and reconstruction of primary chemical bonds are ubiquitous and important for many technological applications. In contrast to di…
Symmetry breaking induced insulating electronic state in PbCu(PO)O
Jiaxi Liu, Tianye Yu, Jiangxu Li +5
The recent experimental claim of room-temperature ambient-pressure superconductivity in a Cu-doped lead-apatite (LK-99) has ignited substantial research interest in both experiment…
First-principles study on the electronic structure of PbCu(PO)O (=0, 1)
Junwen Lai, Jiangxu Li, Peitao Liu +2
Recently, Lee et al. reported the experimental discovery of room-temperature ambient-pressure superconductivity in a Cu-doped lead-apatite (LK-99) (arXiv:2307.12008, arXiv:2307.120…
Hardness and fracture toughness models by symbolic regression
Jinbin Zhao, Peitao Liu, Jiantao Wang +5
Superhard materials with good fracture toughness have found wide industrial applications, which necessitates the development of accurate hardness and fracture toughness models for…
Comprehensive ab initio study of effects of alloying elements on generalized stacking fault energies of Ni and NiAl
Heyu Zhu, Jiantao Wang, Yun Chen +5
Excellent high-temperature mechanical properties of Ni-based single crystal superalloys (NSCSs) are attributed to the yield strength anomaly of NiAl that is intimately relate…