23 citations · 55 across the 13 of their papers we have counts for
14 papers
Pressure-Induced Phase Transition and Superconducting Properties of LiPdH: A First-Principles Study
Zahra Alizadeh, Yue-Wen Fang, M. R. Mohammadizadeh
We present a detailed first-principles investigation of the superconducting hydride LiPdH, focusing on the competition between its tetragonal and rhombohedral $R\bar{3…
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…
Superconductivity in RbH at low pressures: an \emph{ab initio} study
Đorđe Dangić, 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…
The Maximum of Conventional Superconductors at Ambient Pressure
Kun Gao, Tiago F. T. Cerqueira, Antonio Sanna +6
The theoretical maximum critical temperature () for conventional superconductors at ambient pressure remains a fundamental question in condensed matter physics. Through analys…
From superconductivity to non-superconductivity in LiPdH: a first principle approach
Zahra Alizadeh, Yue-Wen Fang, Ion Errea +1
The layered structure of LiPdH was theoretically suggested to be a superconductor as a result of its larger electron-phonon coupling constant compared to that of PdH. However, the…
Nonlinear Hall Effect in Two-dimensional Materials
Shuo Wang, Wei Niu, Yue-Wen Fang
Symmetry is a cornerstone of condensed matter physics, fundamentally shaping the behavior of electronic systems and inducing the emergence of novel phenomena. The Hall effect, a ke…
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…
Superconductivity in barium hydrides via incorporation of light elements
Yue-Wen Fang, Ion Errea
Barium hydrides are of interest for their potential in both ionic conductivity and superconductivity. Recently, a superconducting hydride BaH containing H and H${_3}^{-1…
Ambient pressure high temperature superconductivity in RbPH facilitated by ionic anharmonicity
Đorđe Dangić, Yue-Wen Fang, Tiago F. T. Cerqueira +3
Recent predictions of metastable high-temperature hydride superconductors give hope that superconductivity at ambient conditions is within reach. In this work, we predict RbPH…