Spin and Temperature Effects on the Electronic and Thermoelectric Response of LiCrZ (Z = Sb, Bi) Li-Based Half-Heusler Ferromagnetic

In recent years, there has been great interest in research on half-Heusler thermoelectric and spintronic materials. For this purpose, we have studied spin and temperature effects on the electronic and thermoelectric properties of LiCrZ (Z = Sb, Bi) Li-based half-Heusler ferromagnetic using the density functional theory (DFT) in integration with the semi-classical Boltzmann transport theory (BTT). The α\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$\alpha$$\end{document}-phase in a ferromagnetic configuration with a total magnetic moment of 4μB\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$\mu _B$$\end{document} is more stable than the other phases for both compounds. The band structures and densities of spin-dependent state property curves are also discussed and confirmed for half-metallic behavior. The thermoelectric properties are also calculated, such as the Seebeck coefficient, electrical and electronic conductivity, and power factor. These properties make the compounds important for spintronic applications.