Mechanical properties and bonding feature of the YAg, CeAg, HoCu, LaAg, LaZn, and LaMg rare-earth intermetallic compounds: An ab initio study

Full-potential linearized augmented plane wave (FLAPW) method has been employed within the generalized gradient approximation (GGA) to investigate structural and elastic properties of YAg, CeAg, HoCu, LaAg, LaZn, LaMg compounds. The calculated ground state properties such as lattice constants, bulk Modulus and elastic constants agree well with the experiment. The ductility or brittleness of these intermetallic compounds is predicted. The calculated results indicate that LaAg is the most ductile amongst the present compounds. For HoCu and LaZn compounds, the mechanical properties and Debye temperature are predicted from calculated elastic constants. In addition, chemical bonding of these compounds has been investigated in the light of topological analysis approach based on the theory of atoms in molecules.