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/content/aip/journal/adva/5/11/10.1063/1.4936151
2015-11-13
2016-12-03

Abstract

The Heusler alloy TiCrGe is a stable L2 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 gapsemiconductor. 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 Ti, Ti, 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.

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