12 papers
Superconductivity in RbH at low pressures: an \emph{ab initio} study
ÄorÄe DangiÄ, Manex Alkorta, Yuewen Fang +1
High-pressure polyhydrides are leading contenders for room temperature superconductivity. The next frontier lies in stabilizing them at ambient pressure, which would allow their pr…
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…
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…
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…
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…