Study of Halfmetallic and Optoelectronic Characteristics of Ti 2 MnSb Inverse Heusler Alloy for Next Generation Sensors: First Principles Calculation

Abstract

Halfmetallic characteristics of inverse Heusler alloy with formula Ti 2 MnSb were investigated using WIEN2k based on density functional theory (DFT). Structure stable in an inverse Heusler alloy – Ti 2 MnSb, with face centered cubic structure. The value of total magnetic moment was 2μ B at optimized lattice constant a o = 6.33Å via energy vs volume curve for ferromagnetic case. Ti 2 MnSb shows a half metallic ferromagnetic (HMF) behavior with an electronic energy band gap of 0.77eV in the minority spin of electronic band structure as well as in electronic density of states (EDOS). The electronic band structure, spin polarization, band gap and magnetic moment have been studied with effect of pressure in terms of lattice parameter variation using DFT under generalized gradient approximation (GGA). The optical characteristics at equilibrium lattice constant are presented within photon interaction of infrared, visible and ultraviolet energy in between 0 to 13.6 eV. These properties indicate the potential of Ti₂MnSb for spintronic applications.

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