Ab initio study of electronic, magnetic, elastic and optical properties of full Heusler Co2MnSb

Abstract

Ab-initio study of electronic, magnetic, elastic and optical properties of full Heusler Co2MnSb is performed in the framework of the Density Functional Theory to obtain the associated parameters. Equilibrium lattice parameter is calculated 6.03 A. Studying the electronic properties of compound confirms its half-metallic property, whereas spin polarization at Fermi level is 100 %. This compound in the minority spin channel is a semiconductor with a calculated gap of 0.623 eV. Also, elastic properties of the compound including bulk modulus B, shear modulus G, Young’s modulus E and Poisson’s modulus υ are calculated. Investigation of the elastic properties of Co2MnSb indicates the elastic stability is greatly anisotropic. Besides, it is shown that the Co2MnSb is mechanically a ductile compound. Spin magnetic moment is obtained 6.0001 that are in good agreement with the previous experimental studies. In addition, in order to optical studies, dielectric function, reflectivity, energy loss function, absorption coefficient and optical conductivity are calculated.