Full potential calculations and atom in molecule analysis of the bonding properties of perovskites Borides XRh3B (X=Dy, Ho, Er)

Abstract

ab initio calculations were performed for the cubic perovskites Borides XRh3B, (X=Dy, Ho, Er). In this work, we have used the augmented plane-wave plus local orbital method to compute the equilibrium structural parameters and electronic structure of densities of states, as well as for the first time, prediction of the thermo-elastic properties of these crystals are presented. The chemical bonding of these compounds has been investigated by using of topological analyses grounded in the theory of atoms in molecules (AIM). All of the electron density critical points in the unit cell were systematically calculated in order to calculate basins interaction of each atoms and give exact classification of the bonding character.