High Curie Temperature in (Fe/Cr)-doped Zincblende SnC Half-metal Ferromagnet: First-principles Study

For the ultimate goal of adjusting the physical properties of the tin-carbide (SnC) semiconductor, a meticulous theoretical study based on density functional theory (DFT) and Korringa–Kohn–Rostoker (KKR) method combined with coherent potential approximation (CPA) on transition metals substitution is investigated. Iron (Fe) and chromium (Cr) ions have been chosen for their interesting magnetic properties (spin moment, Curie temperature). A value x corresponding to the substitution concentration is varied between 2% and 24% for both Sn1-xCrxC\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$Sn_{1-x}Cr_{x}C$$\end{document} and Sn1-xFexC\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$Sn_{1-x}Fe_{x}C$$\end{document} compound types. All Sn1-xFexC\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$Sn_{1-x}Fe_{x}C$$\end{document} compounds show a half-metallic ferromagnetic nature, while a similar behavior is also revealed for Sn1-xCrxC\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$Sn_{1-x}Cr_{x}C$$\end{document} compounds with x up to 12. Our self-consistent (SCF) spin-polarized calculations findings revealed that the main contributions to the net magnetization of our compound originate from Fe and Cr ions, with the partial spin moment of Fe is 3.68μB\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$3.68\,\mu _{B}$$\end{document} for 24%\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$24\%$$\end{document} and is around 2.4μB\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$2.4\,\mu _{B}$$\end{document} for Cr. The mean field approximation indicates that the Curie temperature reaches its highest value of 502.86K for Fe at the x-value of 12% , whereas with Cr substitution, the greatest value of 712K is found at x=24%. These findings show that Sn1-xCrxC\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$Sn_{1-x}Cr_{x}C$$\end{document} and Sn1-xFexC\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$Sn_{1-x}Fe_{x}C$$\end{document} compounds are promising for spintronics applications.