Structural, electronic, elastic, mechanical and thermal behavior of RESn3(RE ¼ Y, La and Ce) compounds: A first principles study

Abstract The structural, electronic, elastic, mechanical and thermal properties of the isostructural and isoelectronic nonmagnetic RESn 3 (RE = Y, La and Ce) compounds, which crystallize in AuCu 3 -type structure, are studied using first principles density functional theory based on full potential linearized augmented plane wave (FP-LAPW) method. The calculations are carried out within PBE-GGA, WC-GGA and PBE-sol GGA for the exchange correlation potential. Our calculated ground state properties such as lattice constant (a 0 ), bulk modulus ( B ) and its pressure derivative (B′) are in good agreement with the experimental and other available theoretical results. We first time predict the elastic constants for these compounds using different approximations of GGA. All these RESn 3 compounds are found to be ductile in nature in accordance with Pugh's criteria. The computed electronic band structures and density of states show metallic character of these compounds. The elastic properties including Poisson's ratio ( σ ), Young's modulus ( E ), shear modulus ( G H ) and anisotropy factor ( A ) are also determined using the Voigt–Reuss–Hill (VRH) averaging scheme. The average sound velocities ( v m ), density ( ρ ) and Debye temperature ( θ D ) of these RESn 3 compounds are also estimated from the elastic constants. We first time report the variation of elastic constants, elastic moduli, Cauchy's pressure, sound velocities and Debye temperatures of these compounds as a function of pressure.