output
19942026
most citedCALYPSO: a method for crystal structure prediction

2.9k citations

Showing 2021 · cond-mat.mtrl-sciShow all

13 papers · 2 filters

cond-mat.mtrl-sci2021★ 29 cited

Sr-Doped Molecular Hydrogen: Synthesis and Properties of SrH

Dmitrii V. Semenok, Wuhao Chen, Xiaoli Huang +9

Recently, several research groups announced reaching the point of metallization of hydrogen above 400 GPa. Following the mainstream of extensive investigations of compressed polyhy…

cond-mat.mtrl-sci2021

Photoinduced anisotropic lattice dynamic response and domain formation in thermoelectric SnSe

Wei Wang, Lijun Wu, Junjie Li +13

Identifying and understanding the mechanisms behind strong phonon-phonon scattering in condensed matter systems is critical to maximizing the efficiency of thermoelectric devices.…

cond-mat.mtrl-sci2021★ 13 cited

Robust and tunable Weyl phases by coherent infrared phonons in ZrTe

Niraj Aryal, Xilian Jin, Qiang Li +3

Ultrafast optical control of the structural and electronic properties of various quantum materials has recently sparked great interest. In particular, photoinduced quantum phase tr…

cond-mat.mtrl-sci2021★ 33 cited

Design and Synthesis of Clathrate LaB8 with Superconductivity

Liang Ma, Xin Yang, Guangtao Liu +6

Boron-based clathrate materials, typically with three-dimensional networks of B atoms, have tunable properties through substitution of guest atoms, but the tuning of B cages themse…

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★ 28 cited

Photoinduced ultrafast transition of the local correlated structure in chalcogenide phase-change materials

Yingpeng Qi, Nianke Chen, Thomas Vasileiadis +4

Revealing the bonding and time-evolving atomic dynamics in functional materials with complex lattice structures can update the fundamental knowledge on rich physics therein, and al…