23 citations · 55 across the 13 of their papers we have counts for
13 papers
Anharmonicity Driven by Vacancy Ordering Unlocks High-performance Thermoelectric Conversion in Defective Chalcopyrites II-III-VI
Hui Zhang, Jincheng Yue, Jiongzhi Zheng +8
Defective chalcopyrites have recently emerged as promising thermoelectric materials because their ordered intrinsic vacancies can profoundly reshape both lattice dynamics and elect…
Iterative learning scheme for crystal structure prediction with anharmonic lattice dynamics
Hao Gao, Yue-Wen Fang, Ion Errea
First-principles based crystal structure prediction (CSP) methods have revealed an essential tool for the discovery of new materials. However, in solids close to displacive phase t…
High-Tc superconductivity above 130 K in cubic MH4 compounds at ambient pressure
Xinxin Li, Weishuo Xu, Zengguang Zhou +6
Hydrides have long been considered promising candidates for achieving room-temperature superconductivity; however, the extremely high pressures typically required for high critical…
A Comprehensive Study on APdH: From Ambient to High Pressure
Zahra Alizadeh, Yue-Wen Fang, Ion Errea +1
We present a comprehensive first--principles study of the structural stability and superconducting behavior of LiPdH under high pressure. Using random structure searching a…
Search for thermodynamically stable ambient-pressure superconducting hydrides in GNoME database
Antonio Sanna, Tiago F. T. Cerqueira, Ekin Dogus Cubuk +2
Hydrides are considered to be one of the most promising families of compounds for achieving high temperature superconductivity. However, there are very few experimental reports of…
Ultralow thermal conductivity via weak interactions in PbSe/PbTe monolayer heterostructure for thermoelectric design
Ruihao Tan, Kaiwang Zhang, Yue-Wen Fang
In this study, we systematically investigate the thermal and electronic transport properties of two-dimensional PbSe/PbTe monolayer heterostructure by combining first-principles ca…