Insight into spin polarization, Fermi surface, band structure and Thermophysical properties of Sc2ZrSi inverse Heusler

Abstract

The origin of half-metallicity, spin behavior, thermoelectrics and thermodynamics of inverse full-Heusler Sc₂ZrSi alloy are explored using the density functional theory (DFT). The calculation of ground state energy, confirm the XA-type structure with Hg₂CuTi-prototype structure with F-43 m space group symmetries. Band structure and occupation of density of states at the Fermi level convey the semiconducting nature with an indirect band gap of 0.52 eV. Semi-classical Boltzmann transport theory is used to determine various thermoelectric coefficients to infer about its capability as waste heat recovery system. The Seebeck coefficient and electrical conductivity measurements also convey semiconducting band structure over all chemical potentials. The thermoelectric efficiency measured through zT calculation with a value of 0.5 at 1200 K, convey the material can be used as high temperature thermoelectric material. The thermodynamics using Debye temperature, specific heat and thermal expansion coefficient define low anharmonicity and low lattice thermal conductivity of the material. The overall thermophysical assets suggest the material has a potential stand for spintronic and thermoelectric applications.