Theoretical investigations of electronic structure and magnetism in Zr2CoSn full-Heusler compound

TL;DR

This paper uses ab initio calculations to explore the electronic structure and magnetic properties of Zr2CoSn, revealing its half-metallicity, magnetic moment, and sensitivity to volume changes within a theoretical framework.

Contribution

It provides a theoretical analysis of Zr2CoSn's electronic and magnetic properties, highlighting its half-metallicity and structural stability using Density Functional Theory.

Findings

Zr2CoSn has a ferromagnetic Hg2CuTi-type structure.

The total magnetic moment is 3 μB per formula unit.

Half metallicity is lost when the unit cell volume is reduced by 5%.

Abstract

The half-metallic properties of a new and promising full-Heusler compound, Zr2CoSn, are investigated by means of ab initio calculations within the Density Functional Theory framework. The ferromagnetic ordered Hg2CuTi-type crystal structure is energetically favorable and the optimized lattice parameter is 6.76 A. The total magnetic moment calculated is 3 uB/f.u. and follows a typical Slater-Pauling dependence. The half metallicity disappears if the unit cell volume is contracted by 5 %.