A spin-gapless semiconductor of inverse Heusler Ti2CrSi alloy: First-principles prediction

Spin-gapless semiconductors (SGSs) have been recently identified as a new class of materials that have potential applications in spintronic devices. On the basis of first-principles calculations, an inverse Hensler Ti2CrSi alloy is predicted as a promising candidate for SGS. The Ti2CrSi alloy with equilibrium lattice parameter is an antiferromagnetic semiconductor with a total magnetic moment that satisfies the M-t = Z(t) - 18 rule. Ti2CrSi exhibits antiferromagnetic semiconductor -> SGS -> half-metallic antiferromagnet nonmagnetic semiconductor (or conventional ferrimagnet) transitions under lattice distortions. Ti2CrSi achieves an SGS feature at -2.0% and +11.4% uniform strains and at +/-1.8% tetragonal distortions. SGS to half-metallic antiferromagnet transitions occur at -2.4% and +11.8% uniform strains and at +/-22% tetragonal distortions. The half-metallic feature persists up to -5.3% and +13.5% uniform strain, as well at -9.3% and +13.2% squeezed and elongated tetragonal distortions. Ti2CrSi is a nonmagnetic semiconductor at a uniform strain of less than 5.3% and is a conventional ferrimagnet at larger than +13.5% uniform strain. Moreover, beyond 9.3% to +13.2% tetragonal distortion range, the alloy behaves as a conventional ferrimagnet With its diverse electronic and magnetic properties, Ti2CrSi makes a promising candidate for spiraronic applications. (C) 2015 Elsevier B.V. All rights reserved.