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

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 (ν) 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.

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