Prediction of the Half-Metallic Properties of Zr2VZ (Z = Si, Ge, Sn, and Pb) Heusler Alloys Based on Density Functional Theory

Abstract

Density functional theory plane-wave pseudo-potential methods were used to study the electronic structures, magnetic properties, and half-metallic nature of Zr 2VZ (Z = Si, Ge, Sn, and Pb) alloys. Electronic-structure calculations show that the Zr 2VZ (Z = Si, Ge, Sn, and Pb) alloys in the AlCu 2Mn-type structure are conventional ferrimagnets. However, in the CuHg 2Ti-type structure, these alloys are half-metallic ferrimagnets. In addition, the half-metallic states and magnetism versus the lattice constant of the Zr 2VZ (Z = Si, Ge, Sn, and Pb) alloys in the CuHg 2Ti-type structure have been tested. The calculated total magnetic moment of the Zr 2VZ (Z = Si, Ge, Sn, and Pb) alloys in the CuHg 2Ti type is 1 μ B per unit cell, which is in line with the Slater-Pauling curve of the total magnetic moment (M t) = 18 − Z t.