Loading...
Nature of electronic topological transition and superconductivity in bismuth under high pressure from ab initio random structure searching
Author(s)
Chaimayo, Wanaruk
Tsuppayakorn-aek, Prutthipong
Pluengphon, Prayoonsak
Pakornchote, Teerachote
Busayaporn, Wutthikrai
Bovornratanaraks, Thiti
Date Issued
December 1, 2021
Type
Article
Abstract
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.
Citation
Computational Materials Science, 200, 2021