First-principles investigations of crystallographic, magnetic, and electronic structures in Ni2XIn (X = Mn, Fe, and Co)

Abstract

Ni-Mn-In is a novel type of magnetic shape memory alloy. It shows that the martensitic transition from the ferromagnetic austenite to the antiferro- or paramagnetic martensite, which is different from the well-known Ni-Mn-Ga alloy, can be reversed by a magnetic field. We present the results of the crystallographic, magnetic, and electronic structures of Ni2MnIn alloy by means of the ab initio calculations within the framework of density functional theory using Vienna ab initio software package. Furthermore, the effects of substitution of Mn by Fe or Co have been systematically investigated in this paper.