output
20052026
most citedCALYPSO: a method for crystal structure prediction

2.9k citations

116 papers

cond-mat.mtrl-sci2026★ 1 cited

Dopant-modulated lattice softening drives drastic thermal conductivity reduction in β-FeSi2 thermoelectrics

Cuiping Zhang, Qingyong Ren, Yangfan Cui +15

Suppressing lattice thermal conductivity (K_lat) is pivotal for thermoelectric efficiency. While traditional strategies rely heavily on phonon scattering from mass- and size-mismat…

cond-mat.mtrl-sci2025★ 10 cited

Diffuson-Dominated Thermal Transport Crossover from Ordered to Liquid-like CuBiS:The Negligible Role of Ion Hopping

Jincheng Yue, Jiongzhi Zheng, Xingchen Shen +7

Fundamentally understanding lattice dynamics and thermal transport behavior in liquid-like, partially occupied compounds remains a long-standing challenge in condensed matter physi…

cond-mat.supr-con2025★ 6 cited

The Impact of Ionic Anharmonicity on Superconductivity in Metal-Stuffed B-C Clathrates

Wenbo Zhao, Ying Sun, Jiaxiang Li +8

Metal-stuffed BC compounds with sodalite clathrate structure have captured increasing attention due to their predicted exceptional superconductivity above liquid nitrogen temper…

cond-mat.supr-con2024★ 15 cited

Prediction of high-Tc superconductivity under submegabar pressure in ternary actinium borohydrides

Tingting Gu, Wenwen Cui, Jian Hao +4

Ternary hydrides are considered as the ideal candidates with high critical temperature (Tc) stabilized at submegabar pressure, evidenced by the recent discoveries in LaBeH8 (110 K…

physics.comp-ph2024★ 5 cited

Nonlocal free-energy density functional for warm dense matter

Cheng Ma, Min Chen, Yu Xie +4

Finite-temperature orbital-free density functional theory (FT-OFDFT) holds significant promise for simulating warm dense matter due to its favorable scaling with both system size a…

cond-mat.mtrl-sci2024★ 13 cited

Hierarchical Characterization of Thermoelectric Performance in Copper-Based Chalcogenide CsCuS: Unveiling the role of Anharmonic Lattice Dynamics

Jincheng Yue, Jiongzhi Zheng, Junda Li +4

We explicitly consider both phonon energy shifts and broadening arising from both cubic and quartic anharmonicities, as well as diagonal/non-diagonal terms of heat flux operators i…