First-principles Study of Structural, Electronic, Elastic and Thermal Properties of XBPd3 (X = Ca, Mg)

Authors

A. Benamer
Laboratoire d’Etudes des Surfaces et Interfaces des Matériaux Solides, Department of Physics, Faculty of Sciences, University of Setif1, 19000 Setif1, Algeria, Ecole normale supérieure de Bousaada
A. Roumili
Laboratoire d’Etudes des Surfaces et Interfaces des Matériaux Solides, Department of Physics, Faculty of Sciences, University of Setif1, 19000 Setif1, Algeria
Y. Medkour
Laboratoire d’Etudes des Surfaces et Interfaces des Matériaux Solides, Department of Physics, Faculty of Sciences, University of Setif1, 19000 Setif1, Algeria

Synopsis

We report results obtained from first principle calculations of XBPd3 (X = Ca, Mg) compounds with antiperovskite structure. The estimated equilibrium lattice parameters are in agreement with the experimental ones. Elastic constants Cij for single crystal are calculated, then polycrystalline elastic moduli (bulk, shear and Young moduli, Poisson ration, anisotropy factor) are presented. Based on Debye model, Debye temperature ϴD is calculated from the sound velocities Vl, Vtand Vm. Band structure results show that the compounds under study are electrical conductors and the conduction mechanism is assured by Pd-d electrons. Bonding nature and bonds strength are discussed based on the partial densities of states, population analysis and the electronic charge distribution.

ICCAP2021
Published
March 8, 2022