First-principles study of the structural and thermodynamic properties of AsNMg3 antiperovskite

The structural and elastic properties of the antiperovskite semiconductor AsNMg3 are investigated using the full-potential linearized augmented plane wave plus local orbital (FP-LAPW + lo) method within the generalized gradient in the frame of the density functional theory. The ground state properties such as lattice constant, bulk modulus, pressure derivative of the bulk modulus and elastic constants are in good agreement with numerous experimental and theoretical data. Through the quasi-harmonic Debye model, in which the phononic effects are considered, we have obtained successfully the thermodynamic properties such as the thermal expansion coefficient, Debye temperature and specific heats in the whole pressure range from 0 to 30 GPa and temperature range from 0 to 1200 K. (C) 2008 Elsevier B.V. All rights reserved.