Structure Optimization and Electronic Properties of Co2tix(X=Si, Ge) Heusler Alloys: A DFT Study

Abstract

A theoretical study of structural, electronic, magnetic, mechanical and vibrational properties of Co-based heusler alloys, namely Co2TiX(X=Si,Ge); have been studied by the first principle calculations with the Generalized Gradient approximation(GGA) based on Density functional theory(DFT). The total spin magnetic moments per unit cell is 2µB, obeying the Slater-Pauling rule. The electronic band structure along the high symmetry points reveal that majority spin states have metallic character and minority spin states have a band gap at the Fermi level. There are no imaginary phonon mode which illustrate the dynamical stability. The Bulk modulus, young’s modulus, shear modulus, Pugh’s ratio, sound velocities, Debye temperature in accordance with the Voigt-Reuss-Hill approximation. The elastic constant results show that these alloys are mechanically stable.