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Pressure-Induced Topological Phase Transitions in CdGeSb2 and CdSnSb2

Juneja, Rinkle and Shinde, Ravindra and Singh, Abhishek K (2018) Pressure-Induced Topological Phase Transitions in CdGeSb2 and CdSnSb2. In: JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 9 (9). pp. 2202-2207.

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Official URL: http://dx.doi.org/10.1021/acs.jpclett.8b00646


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-p(x),p(y) orbitals of valence bands at the Gamma 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 Luttinger 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.

Item Type: Journal Article
Additional Information: Copy right for this article belong toAMER CHEMICAL SOC, 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
Department/Centre: Division of Chemical Sciences > Materials Research Centre
Depositing User: Id for Latest eprints
Date Deposited: 05 Jun 2018 15:45
Last Modified: 05 Jun 2018 15:45
URI: http://eprints.iisc.ac.in/id/eprint/59959

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