Topological phase transition in LaAs under pressure

Khalid, Shoaib; Sabino, Fernando P.; Janotti, Anderson

doi:10.1103/physrevb.98.220102

Title: Topological phase transition in LaAs under pressure

Journal Article · Wed Dec 19 00:00:00 EST 2018 · Physical Review B

DOI:https://doi.org/10.1103/physrevb.98.220102· OSTI ID:1612161

Khalid, Shoaib ^[1]; Sabino, Fernando P. ^[1]; Janotti, Anderson ^[1]

Univ. of Delaware, Newark, DE (United States)

Using density functional theory (DFT) calculations with the screened hybrid functional of Heyd, Scuseria, and Ernzerhof (HSE06), we study the effects of hydrostatic pressure on the electronic properties of LaAs. We focus on the band crossing near the X point that can make LaAs a topological semimetal, discussing results of both DFT within the generalized gradient approximation (GGA) and the HSE06 hybrid functional. We find that in DFT-GGA, under the calculated equilibrium lattice parameter, LaAs displays a crossing between the highest As p band and the lowest La d band near the X point due to the overestimated p–d band overlap. Such crossing does not occur when the band overlap is corrected in the HSE06 calculation. However, we find that the p–d crossing can be induced in LaAs under hydrostatic pressure, showing a topological phase transition at ~7GPa. Furthermore, the rocksalt crystal structure of LaAs is predicted to be stable under applied pressure up to 20 GPa, in good agreement with experimental observations.

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Research Organization:: Univ. of California, Santa Barbara, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC); National Science Foundation (NSF)

Grant/Contract Number:: SC0014388; ACI-1053575

OSTI ID:: 1612161

Alternate ID(s):: OSTI ID: 1488368

Journal Information:: Physical Review B, Vol. 98, Issue 22; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 20 works

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Title: Topological phase transition in LaAs under pressure

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