Prediction of half metallic properties in Ti\raisebox{-.2ex}{\scriptsize 2}CoSi Heusler alloy based on density functional theory

Abstract

The electronic and magnetic properties of Ti\raisebox{-.2ex}{\scriptsize 2}CoSi Heusler compound are investigated using density functional calculations. The optimized lattice constant is found to be 6.030 A. The compound is a half-metallic ferromagnet with an energy gap in minority spin channel of 0.652 eV at equilibrium lattice constant, which leads to a 100% spin-polarization. The obtained total magnetic moment from spin-polarized calculations is 3.0 $\mu_{B}$ for values of lattice constants higher than 5.941 A. The half-metallicity is spoiled for a compressed volume of 4%, suggesting a possible application as pressure sensitive material.