The electronic and magnetic properties of defects on half-metallic Ti2NiIn alloy

Abstract

Using full-potential local-orbital minimum-basis method within density functional theory (DFT), we study the electronic and magnetic properties of ideal and defective Ti2NiIn Heusler alloy. The ideal Ti2NiIn exhibits a half-metallic ferromagnetic behavior with a total magnetic moment of 3.000μB and a band gap 0.394eV, which is promising for fabricating spin injection devices as the Fermi level is located in the middle of band gap. Among these studied defects, only NiIn antisite as well as Ti(A) and Ti(B) vacancies retain the half-metallicity. However, the remaining defects destroy the half-metallicity. The calculations of formation energy indicate that Ti(A) vacancy can be spontaneously formed during the fabrications of the alloy. In addition, we also discuss the electronic and magnetic properties under different defects.