Yan Sun

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…

cond-mat.mtrl-sci2025

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…

cond-mat.mtrl-sci2025

Atomistic mechanisms of phase transitions in all-temperature barocaloric material KPF $_{6}$

Jiantao Wang, Yi-Chi Zhang, Yan Liu +6

Conventional barocaloric materials typically exhibit limited operating temperature ranges. In contrast, KPF $_{6}$ has recently been reported to achieve an exceptional all-temperature…

cond-mat.mtrl-sci2025

Diverse polymorphs and phase transitions in van der Waals In $_{2}$ Se $_{3}$

Mingfeng Liu, Jiantao Wang, Peitao Liu +4

Van der Waals In $_{2}$ Se $_{3}$ has garnered significant attention due to its unique properties and wide applications associated with its rich polymorphs and polymorphic phase transitio…

cond-mat.mtrl-sci2025

$d$ -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…

cond-mat.mtrl-sci2024

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…

cond-mat.mtrl-sci2024★ 7 cited

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…

cond-mat.mtrl-sci2024

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…

cond-mat.mtrl-sci2024★ 8 cited

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…

cond-mat.mtrl-sci2024★ 2 cited

Origin of the charge density wave state in BaFe $_{2}$ Al $_{9}$

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 BaFe $_{2}$ Al $_{9}$ . However, this tra…

cond-mat.mtrl-sci2024

Ab-initio study of quantum oscillation in altermagnetic and nonmagnetic phases of RuO $_{2}$

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…

cond-mat.mtrl-sci2024

Electric field tunable non-linear Hall terahertz detector in Dual quantum spin Hall insulator $TaIrTe_{4}$

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…

cond-mat.mtrl-sci2023★ 36 cited

Layer-by-layer phase transformation in Ti $_{3}$ O $_{5}$ 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…

cond-mat.mtrl-sci2023★ 15 cited

Symmetry breaking induced insulating electronic state in Pb $_{9}$ Cu(PO $_{4}$ ) $_{6}$ 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…

cond-mat.mtrl-sci2023★ 54 cited

First-principles study on the electronic structure of Pb $_{10 - x}$ Cu $_{x}$ (PO $_{4}$ ) $_{6}$ O ( $x$ =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…

cond-mat.mtrl-sci2023★ 20 cited

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…

cond-mat.mtrl-sci2023★ 14 cited

Comprehensive ab initio study of effects of alloying elements on generalized stacking fault energies of Ni and Ni $_{3}$ Al

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 Ni $_{3}$ Al that is intimately relate…

High-pressure phase stability and superconductivity in La-Zr-H hydrides

Efficient small-cell sampling for machine-learning potentials of multi-principal element alloys

Atomistic mechanisms of phase transitions in all-temperature barocaloric material KPF6​

Diverse polymorphs and phase transitions in van der Waals In2​Se3​

d-Wave Flat Fermi Surface in Altermagnets Enables Maximum Charge-to-Spin Conversion

Néel vector-dependent anomalous transport in altermagnetic metal CrSb

Quantum Delocalization Enables Water Dissociation on Ru(0001)

The Fe-N system: crystal structure prediction, phase stability, and mechanical properties

Efficient moment tensor machine-learning interatomic potential for accurate description of defects in Ni-Al Alloys

Origin of the charge density wave state in BaFe2​Al9​

Ab-initio study of quantum oscillation in altermagnetic and nonmagnetic phases of RuO2​

Electric field tunable non-linear Hall terahertz detector in Dual quantum spin Hall insulator TaIrTe4​

Layer-by-layer phase transformation in Ti3​O5​ revealed by machine learning molecular dynamics simulations

Symmetry breaking induced insulating electronic state in Pb9​Cu(PO4​)6​O

First-principles study on the electronic structure of Pb10−x​Cux​(PO4​)6​O (x=0, 1)

Hardness and fracture toughness models by symbolic regression

Comprehensive ab initio study of effects of alloying elements on generalized stacking fault energies of Ni and Ni3​Al

Atomistic mechanisms of phase transitions in all-temperature barocaloric material KPF $_{6}$

Diverse polymorphs and phase transitions in van der Waals In $_{2}$ Se $_{3}$

$d$ -Wave Flat Fermi Surface in Altermagnets Enables Maximum Charge-to-Spin Conversion

Origin of the charge density wave state in BaFe $_{2}$ Al $_{9}$

Ab-initio study of quantum oscillation in altermagnetic and nonmagnetic phases of RuO $_{2}$

Electric field tunable non-linear Hall terahertz detector in Dual quantum spin Hall insulator $TaIrTe_{4}$

Layer-by-layer phase transformation in Ti $_{3}$ O $_{5}$ revealed by machine learning molecular dynamics simulations

Symmetry breaking induced insulating electronic state in Pb $_{9}$ Cu(PO $_{4}$ ) $_{6}$ O

First-principles study on the electronic structure of Pb $_{10 - x}$ Cu $_{x}$ (PO $_{4}$ ) $_{6}$ O ( $x$ =0, 1)

Comprehensive ab initio study of effects of alloying elements on generalized stacking fault energies of Ni and Ni $_{3}$ Al