Pressure-Induced Topological Phase Transitions in CdGeSb2 and CdSnSb2

Rinkle Juneja, Ravindra Shinde, Abhishek Kumar Singh*

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

19 Citations (Scopus)

Abstract

Using first-principles calculations, we study the occurrence of topological quantum phase transitions (TQPTs) as a function of hydrostatic pressure in CdGeSb2 and CdSnSb2 chalcopyrites. At ambient pressure, both materials are topological insulators, having a finite band gap with inverted order of Sb-s and Sb-px,py orbitals of valence bands at the Γ point. Under hydrostatic pressure, the band gap reduces, and at the critical point of the phase transition, these materials turn into Dirac semimetals. Upon further increasing the pressure beyond the critical point, the band inversion is reverted, making them trivial insulators. This transition is also captured by the Lüttinger model Hamiltonian, which demonstrates the critical role played by pressure-induced anisotropy in frontier bands in driving the phase transitions. These theoretical findings of peculiar coexistence of multiple topological phases provide a realistic and promising platform for experimental realization of the TQPTs.
Original languageEnglish
Pages (from-to)2202-2207
JournalThe journal of physical chemistry letters
Volume9
Issue number9
Early online date12 Apr 2018
DOIs
Publication statusPublished - 3 May 2018
Externally publishedYes

Keywords

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