Density Functional Calculations of the Mechanical, Electronic and Dynamical Properties of Antiperovskite Ca₃BO (B = Pb, Ge, Sn)

Abstract

An analysis of mechanical, electronic and dynamical properties of antiperovskite Ca 3 BO (B = Pb, Ge, Sn) in cubic phase space group Pm-3m (221) has been studied using first principle density functional theory (DFT). Ground state energy computation was done using the Projector Augmented Wave (PAW) Pseudo Potentials and the Plane Wave (PW) basis set. The Generalized Gradient Approximation (GGA) was used for the exchange correlation. The open source code QUANTUM ESPRESSO (QE) was used in this study in which plane wave basis sets are applied for the expansion of the electronic structure wave function. Thermo_pw as a post-processing code was used for the computation of mechanical properties including bulk modulus and elastic constants with their derivatives. The lattice parameters are here calculated to be 4.87 Å , 4.86 Å and 4.84 Å for Ca 3 BO (B = Pb, Ge, Sn) respectively which compares well with other works. This also shows that the three crystals are similar in size and in most of their properties. In addition to this, projected density of states and band structure are also computed both showing that these materials are of semi-metallic nature and are stable in cubic phase. Phonon modes at gamma are also reported.