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

Abstract

A B S T R A C TFull-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 Th 3 Pn 4 , where Pn = P, As, and Sb. Optimized lattice parameters, theoretical density, independent elastic constants (C ij ), 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 Th 3 Pn 4 phases were examined systematically. Moreover, the inter-atomic bonding pictures in thorium pnictides, as well as the relative stability of ThPn versus Th 3 Pn 4 phases were discussed.

High-pressure study of binary thorium compounds from first principles theory and comparisons with experiment

“…The optical conductivity spectrum and dielectric response of thorium monopnictides were calculated with the LMTO method (Kumar & Auluck, 2003). The elastic properties of thorium monopnictides, monochalcogenides and tetrapnictides were studied with the LAPW method by Shein et al (2007) and Shein & Ivanovskii (2010). Recently, first-principles calculations of vibrational and structural properties of ThN up to 100 GPa were studied, and a phonon softening under pressure was predicted to occur (Modak & Verma, 2011).…”

Effect of size on energy and elastic constants of Ni nanoparticles studied using the embedded-atom method

“…It is well known that the knowledge of elastic constants is essential for many practical applications related to the mechanical properties of a solid: load deflection, thermoelastic stress, internal strain, sound velocities and fracture toughness [1]. The elastic properties of crystal materials have been investigated by both theoretical calculations and experimental methods [2][3][4][5]. Theoretically, first-principles calculations and the embedded-atom method potential have become useful tools for studying the mechanical properties of crystal materials; see, e.g., [2][3][4][5].…”

“…The elastic properties of crystal materials have been investigated by both theoretical calculations and experimental methods [2][3][4][5]. Theoretically, first-principles calculations and the embedded-atom method potential have become useful tools for studying the mechanical properties of crystal materials; see, e.g., [2][3][4][5]. Experimentally, elastic constants of bulk materials can be derived from the sound velocities for acoustic phonon modes [5].…”