Influence of tetragonal distortion on the topological electronic structure of the half-Heusler compound LaPtBi from first principles

Details Influence of tetragonal distortion on the topological electronic structure of the half-Heusler compound LaPtBi from first principles Influence of tetragonal distortion on the topological electronic structure of the half-Heusler compound LaPtBi from first principles

2011-07-04

arxiv.org/abs/1107.0531v1

Appl. Phys. Lett. 99, 071901 (2011)

Physics

Condensed Matter

Materials Science

13 pages, 4 figures, submitted for publication

Scientific paper

10.1063/1.3625946

The electronic structures of tetragonally distorted half-Heuselr compound LaPtBi in the C1b structure are investigated in the framework of density functional theory using the full potential linearized augmented plane with local spin density approximation method. The calculation results show that both the band structures and the Fermi level can be tuned by using either compressive or tensile in-plane strain. A large bulk band gap of 0.3 eV can be induced through the application of a compressive in-pane strain in LaPtBi with the assumption of a relaxed volume of the unit cell. Our results could serve as a guidance to realize topological insulators in half-Heusler compounds by strain engineering.

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