Structural, Elastic and Thermal Properties of Lanthanide Monoantimonides

Abstract

Structural, elastic and thermal properties of lanthanide monoantimonides LnSb (Ln = La, Ce, Pr, Nd, Sm, Gd, Tb, Dy, Ho, Er, Tm, Yb and Lu) compounds have been studied theoretically using full potential linearized augmented plane wave plus local orbitals (FP-LAPW + lo) method within the density functional theory. The structural properties are investigated by using GGA-PBEsol scheme. We calculated bulk modulus, shear modulus, Young’s modulus, anisotropic ratio, Kleinman parameters, Poisson’s ratio, Lame’s co-efficient, sound velocities for shear and longitudinal waves, and Debye temperature. We also predict the Cauchy pressure and B/G ratio in order to explore the ductile and brittle behaviors of these compounds.Our results are in good agreement with available experimental and other theoretical data and also provide predictions where no experimental or theoretical results are available.