Theoretical investigations of structural, elastic and thermodynamic properties for PtN2 under high pressure

We have investigated structural and elastic properties of PtN2 under high pressures using norm-conserving pseudopotentials within the local density approximation (LDA) in the frame of density-functional theory. Calculated results of PtN2 are in agreement with experimental and available theoretical values. The a/a(0), V/V-0, ductility/brittleness, elastic constants C-ij, shear modulus C, bulk modulus B, shear modulus G, Young's modulus E, Poisson's ratio sigma and anisotropy factor A as a function of applied pressure are presented. Through the quasi-harmonic Debye model, we also study thermodynamic properties of PtN2. The thermal expansion versus temperature and pressure, thermodynamic parameters X (X = Debye temperature or specific heat) with varying pressure P and heat capacity of PtN2 at various pressures and temperatures are estimated. (C) 2008 Elsevier B.V. All rights reserved.