Structural stability and magnetic properties in X2AlX′ (X=Fe, Co, Ni; X′=Ti, Cr) Heusler alloys from quantum mechanical calculations

Abstract

We present quantum mechanical calculations of structural, electronic, and magnetic properties of X2AlX′ (X=Fe, Co, Ni; X′=Ti, Cr) Heusler alloys within the generalized gradient approximation. Structural properties, magnetic moments, and stable ground states are well described by the present method and are in good agreement with available experimental and theoretical results. Also, electronic properties are predicted and related to stability and conductivity mechanisms. We also report the polarized densities of states and shown the half metallicity character among these materials.