Speaker
Описание
Study of Spin Polarization, Fermi Surface, Band Structure and
Thermophysical Properties of Sc 2 ZrSi Inverse Heusler
Dr. Saleem Yousuf and Dr. Waseem Bashir
Department of Physics, Govt. Degree College Budgam, J&K, India
E-mail: sosfizix@gmail.com a , nguyenphys79@gmail.com b
Abstract
The origin of half-metallicity, spin behavior, thermoelectrics and thermodynamics of inverse full-
Heusler Sc 2 ZrSi alloy are explored using the by density functional theory. The structural
characterization using the calculation of ground state energy confirm the XA-type structure of
Heusler having similarity with Hg 2 CuTi-type structure that has F-43m space group
symmetries.Band structure and occupation of density of states at the Fermi level determine its
semiconducting nature and 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 for
waste heat recovery systems.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 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
spintronics and thermoelectric applications.
