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The strain induced band gap modulation from narrow gap semiconductor to half-metal on Ti2CrGe: A first principles study

Authors :
Jia Li
Zhidong Zhang
Zunming Lu
Hongxian Xie
Wei Fang
Shaomin Li
Chunyong Liang
Fuxing Yin
Source :
AIP Advances, Vol 5, Iss 11, Pp 117225-117225-7 (2015)
Publication Year :
2015
Publisher :
AIP Publishing LLC, 2015.

Abstract

The Heusler alloy Ti2CrGe is a stable L21 phase with antiferromagnetic ordering. With band-gap energy (∼ 0.18 eV) obtained from a first-principles calculation, it belongs to the group of narrow band gap semiconductor. The band-gap energy decreases with increasing lattice compression and disappears until a strain of −5%; moreover, gap contraction only occurs in the spin-down states, leading to half-metallic character at the −5% strain. The Ti1, Ti2, and Cr moments all exhibit linear changes in behavior within strains of −5%– +5%. Nevertheless, the total zero moment is robust for these strains. The imaginary part of the dielectric function for both up and down spin states shows a clear onset energy, indicating a corresponding electronic gap for the two spin channels.

Subjects

Subjects :
Physics
QC1-999

Details

Language :
English
ISSN :
21583226
Volume :
5
Issue :
11
Database :
Directory of Open Access Journals
Journal :
AIP Advances
Publication Type :
Academic Journal
Accession number :
edsdoj.375ec694901845268533b510901ce137
Document Type :
article
Full Text :
https://doi.org/10.1063/1.4936151