Elastic and mechanical properties of lanthanide monoxides

Abstract

In this article we communicate theoretical results of the mechanical properties of lanthanide monoxide LnO (Ln = La, Ce, Pr, Nd, Sm, Eu, Tb, Ho, Er and Yb) i.e., bulk modulus, shear modulus, Young's modulus, anisotropic ratio, Kleinman parameters, Poisson's ratio, Lame's coefficients, sound velocities for shear and longitudinal waves, and Debye temperature. Cauchy pressure and B/G ratio are also investigated to explore the ductile and brittle nature of these compounds. The calculations are performed with the density functional theory based full potential linearized augmented plane waves (FP-LAPW) method. The calculated results reveal that lanthanide based monoxides are mechanically stable and possess good resistive power against elastic deformations. Therefore, these mechanically stable materials can effectively be used for practical applications. The computed DOSs shows the metallic character of these compounds. Contour plots of the electron charge densities are also computed to reveal the nature of bonding in these compounds. © 2014 Elsevier B.V. All rights reserved.