activity
20072023
most citedCALYPSO: a method for crystal structure prediction

2.9k citations · 12k across the 53 of their papers we have counts for

collaborators

53 papers

cond-mat.mtrl-sci2023★ 1 cited

Highly spin-polarized carriers and strong ferromagnetism in doped perovskite antiferromagnetic semiconductors

Hong Jian Zhao, Longju Yu, Yanchao Wang +2

In semiconductor spintronics, the generation of highly spin-polarized carriers and the efficient probe of spin order (due to strong ferromagnetism) -- at or above room temperature…

cond-mat.mtrl-sci2023★ 55 cited

Data-Driven Prediction of Complex Crystal Structures of Dense Lithium

Xiaoyang Wang, Zhenyu Wang, Pengyue Gao +6

Lithium (Li) is a prototypical simple metal at ambient conditions, but exhibits remarkable changes in structural and electronic properties under compression. There has been intense…

cond-mat.mtrl-sci2022★ 34 cited

Zeeman effect in centrosymmetric antiferromagnets controlled by an electric field

Hong Jian Zhao, Xinran Liu, Yanchao Wang +3

Centrosymmetric antiferromagnetic semiconductors, although abundant in nature, seem less promising than ferromagnets and ferroelectrics for practical applications in semiconductor…

cond-mat.mtrl-sci2022★ 39 cited

Nonlocal Pseudopotential Energy Density Functional for Orbital-Free Density Functional Theory

Qiang Xu, Cheng Ma, Wenhui Mi +2

Orbital-free density functional theory (OF-DFT) runs at low computational cost that scales linearly with the number of simulated atoms, making it suitable for large-scale material…

cond-mat.mtrl-sci2021★ 140 cited

A Symmetry-orientated Divide-and-Conquer Method for Crystal Structure Prediction

Xuecheng Shao, Jian Lv, Peng Liu +5

Crystal structure prediction has been a subject of topical interest, but remains a substantial challenge, especially for complex structures as it deals with the global minimization…

cond-mat.mtrl-sci2021

Superconductivity in Shear Strained Semiconductors

Chang Liu, Xianqi Song, Quan Li +2

Semiconductivity and superconductivity are remarkable quantum phenomena that have immense impact on science and technology, and materials that can be tuned, usually by pressure or…