First-principle study of structural, elastic and electronic properties of Th monopnictides

In this work, first principles calculation of structural, electronic and elastic properties of thorium monopnictides ThX (N, P, As, Sb and Bi) are presented. The calculations are performed by a developed full-potential augmented plane wave plus local orbitals (FP-L/APW+lo) method within the density functional theory (DFT). The exchange and correlation potential energies are treated according to the generalized gradient approximation (GGA) using the Perdew, Burke, Ernzerhof (PBE) parameterization, and the local density approximation (LDA). We have calculated the lattice parameters, bulk modulii and the first pressure derivatives of the bulk modulii. The elastic properties of the studied compounds are only investigated in the most stable calculated phase. We have obtained Young's modulus, shear modulus, Poisson's ratio, anisotropy factor and Kleinman parameter by the aid of the calculated elastic constants. We discuss the total and partial densities of states and charge densities. (C) 2014 Elsevier B.V. All rights reserved.