Ab initio study of elastic and electronic properties of cubic thorium pnictides ThPn and Th3Pn4 (Pn = P, As, and Sb)

TL;DR

This study uses ab initio calculations to analyze the elastic and electronic properties of cubic thorium pnictides ThPn and Th3Pn4, providing new data on their structural stability and bonding characteristics.

Contribution

First-time theoretical determination of lattice parameters, elastic constants, and electronic structures of six cubic thorium pnictides and their comparison with existing data.

Findings

Optimized lattice parameters and elastic constants obtained for the first time.

Electronic band structures and densities of states systematically analyzed.

Relative stability of ThPn versus Th3Pn4 phases discussed.

Abstract

Full-potential linearized augmented plane-wave method with the generalized gradient approximation for the exchange-correlation potential was applied for comparative study of elastic and electronic properties of six cubic thorium pnictides ThPn and Th3Pn4, where Pn = P, As, and Sb. Optimized lattice parameters, theoretical density, independent elastic constants (Cij), bulk moduli (B), shear moduli (G), Young's moduli (Y), and Poisson's ratio ({\nu}) were obtained for the first time and analyzed in comparison with available theoretical and experimental data. The electronic band structures, total and partial densities of states for all ThPn and Th3Pn4 phases were examined systematically. Moreover, the inter-atomic bonding pictures in thorium pnictides, as well as the relative stability of ThPn versus Th3Pn4 phases were discussed.