First principle investigations on structural, mechanical, spin polarized electronic and magnetic properties of TmZn and TmCd

Authors

Abstract

AbstractStructural, mechanical, spin polarized electronic and magnetic properties of TmZn and TmCd intermetallic compounds have been studied using the full-potential linearize augmented plane-wave plus local orbital method. The structural and mechanical properties have been studied in terms of lattice parameter (a0), bulk modulus (B0) and its first-order pressure derivative (B0′documentclass[12pt]{minimal} usepackage{amsmath} usepackage{wasysym} usepackage{amsfonts} usepackage{amssymb} usepackage{amsbsy} usepackage{mathrsfs} usepackage{upgreek} setlength{oddsidemargin}{-69pt} egin{document}$$B_{0}^{prime }$$end{document}), elastic constants (Cij), Young’s modulus (Y), shear modulus (G) and Poisson’s ratio (υdocumentclass[12pt]{minimal} usepackage{amsmath} usepackage{wasysym} usepackage{amsfonts} usepackage{amssymb} usepackage{amsbsy} usepackage{mathrsfs} usepackage{upgreek} setlength{oddsidemargin}{-69pt} egin{document}$$upsilon$$end{document}) in equilibrium state which are found to be consistent with available experimental/theoretical values. Spin polarized electronic properties have been investigated in terms of band structure and density of state histograms for spin up and spin down channel. Electronic behavior of TmZn and TmCd shows that studied materials are metallic ferromagnets with high spin polarization in which Tm-f state electrons have dominant character.

Keywords

• Binary intermetallics
• Magnetic properties
• Electronic structure
• Mechanical properties