Electronic, elastic and thermal properties of lutetium intermetallic compounds

Abstract

The electronic, structural, elastic, thermal and mechanical properties of Lutetium intermetallic compounds LuX (X = Mg, Cu, Ag, Au, Zn, Cd and Hg) have been studied using ab-initio full potential linear augmented plane wave (FP-LAPW) with the generalized gradient approximation (GGA) in their non magnetic phase. The ground state properties such as lattice constant, bulk modulus, pressure derivatives of bulk modulus are reported in CsCl-(B2 phase) structure. We also report the band structure and density of states at equilibrium lattice constant. The calculated band structures indicate that these intermetallics are metallic in nature. The second order elastic constants of these compounds are also predicted for the first time. The ductility of these compounds is determined by calculating the bulk to shear ratio B/GH.