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Nature of electronic topological transition and superconductivity in bismuth under high pressure from ab initio random structure searching
Computational Materials Science ( IF 3.3 ) Pub Date : 2021-08-27 , DOI: 10.1016/j.commatsci.2021.110806
Wanaruk Chaimayo 1, 2 , Prutthipong Tsuppayakorn-aek 1, 2 , Prayoonsak Pluengphon 3 , Komsilp Kotmool 4 , Teerachote Pakornchote 1, 2 , Wutthikrai Busayaporn 5 , Thiti Bovornratanaraks 1, 2
Affiliation  

We have predicted the hexagonal close-packed (hcp) structure of bismuth (Bi) using ab initio random structure searching (AIRSS) at extreme conditions. The calculation, which included spin–orbit coupling, shows that the hcp structure is thermodynamically and dynamically stable at high pressure. The electronic band structure calculations suggest the downshifting of the flat band through compression due to Lifshitz transitions. The Fermi surface shape of hcp Bi produces the metallicity in this material. The electron localization function reveals a weak bonding of Bi. The solutions of electronic topological transition and a soft-mode of phonon dispersion provide the possibility for prediction and reduction of the superconducting transition temperature.



中文翻译:

高压下铋的电子拓扑跃迁性质和超导性从头随机结构搜索

我们已经在极端条件下使用从头随机结构搜索 (AIRSS)预测了铋 (Bi) 的六边形密堆积 (hcp) 结构。包括自旋轨道耦合在内的计算表明,hcp 结构在高压下是热力学和动态稳定的。电子能带结构计算表明,由于 Lifshitz 跃迁,扁平能带通过压缩降低。hcp Bi 的费米表面形状在该材料中产生金属性。电子局域化函数揭示了 Bi 的弱键合。电子拓扑跃迁和声子色散软模式的解决方案为预测和降低超导转变温度提供了可能性。

更新日期:2021-08-27
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