First principle study of structural, elastic and electronic properties of APt₃ (A=Mg, Sc, Y and Zr)

Abstract

We report results obtained from first principle calculations on APt₃ compounds with A=Mg, Sc, Y and Zr. Our results of the lattice parameter a are in good agreement with experimental data, with deviations less than 0.8%. Single crystal elastic constants are calculated, then polycrystalline elastic moduli (bulk, shear and Young moduli, Poisson ration, anisotropy factor) are presented. Based on Debye model, Debye temperature ϴ _D is calculated from the sound velocities V _l , V _t and V _m . Band structure results show that the studied compounds are electrical conductors, the conduction mechanism is assured by Pt-d electrons. Different hybridisation states are observed between Pt-d and A-d orbitals. The study of the charge density distribution and the population analysis shows the coexistence of ionic, covalent and metallic bonds.

Keywords:

• Intermetallic compounds
• Ab initio calculations
• elastic properties
• electronic structure
• thermodynamic

Disclosure statement

No potential conflict of interest was reported by the authors.