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Discovering Inorganic Electrides from an Automated Computational Screening
Qiang Zhu, Timofey Frolov, Kamal Choudhary
Electrides, with their excess electrons distributed in crystal cavities playing the role of anions, exhibit a variety of unique properties which make these materials desirable for…
Computational Design of Flexible Electrides with Non-trivial Band Topology
Sheng-cai Zhu, Lei Wang, Jing-yu Qu +4
Electrides, with their excess electrons distributed in crystal cavities playing the role of anions, exhibit a variety of unique electronic and magnetic properties. In this work, we…
Ternary Inorganic Electrides with mixed bonding
Junjie Wang, Qiang Zhu, Zhenhai Wang +1
A high-throughput screening based on first-principles calculations was performed to search for new ternary inorganic electrides. From the available materials database, we identifie…
First-principles investigation of Sc-III/IV under High Pressure
Shengcai Zhu, Xiao-Zhi Yan, Scott Fredericks +2
Using ab initio evolutionary structure prediction method in conjunction with density functional theory, we performed a systematic investigation on the structural transition of elem…
Structures and transitions in bcc tungsten grain boundaries and their role in the absorption of point defects
Timofey Frolov, Qiang Zhu, Tomas Oppelstrup +2
We use atomistic simulations to investigate grain boundary (GB) phase transitions in el- emental body-centered cubic (bcc) metal tungsten. Motivated by recent modeling study of gra…