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

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 ther-modynamically, 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.

Automated summary

The structural stabilities and half-metallic properties of the new quaternary Heusler alloys OsTiVIn and OsZrVIn under high pressure are investigated using first-principles calculations. The study finds the lowest energy structures in a ferromagnetic state for both alloys. Through calculations of formation enthalpy, phonon dispersion, and elastic constants, it is determined that OsTiVIn and OsZrVIn are thermodynamically, dynamically, and mechanically stable. The calculation of band gap, magnetic moment, and spin polarizability near the Fermi level confirms that OsTiVIn maintains its half-metallic property up to 98 GPa, while OsZrVIn exhibits half-metallic property in the pressure range of 0-100 GPa.