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