Structural stabilities and half-metallicity properties of the OsTiVIn and OsZrVIn quaternary Heusler alloys under high pressure

Abstract

The structural stabilities and half-metallic properties of the new quaternary Heusler alloys OsTiVIn and OsZrVIn under high pressure are studied by first-principles calculations based on density functional theory. The lowest energy structures of the two alloys in a ferromagnetic state are found. In the pressure range of 0–100 GPa, the formation enthalpy, phonon dispersion and elastic constants demonstrate that OsTiVIn and OsZrVIn are thermodynamically, dynamically and mechanically stable, respectively. It is found that the half-metallic property of OsTiVIn can be maintained from 0 to 98 GPa, and OsZrVIn has half-metallic property in the pressure range from 0 to 100 GPa by calculating the band gap, magnetic moment and spin polarizability near the Fermi level of the two alloys.