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

• Published in: Physica. B, Condensed matter Vol. 403; no. 17; pp. 2649 - 2653
• Main Authors: BELAROUSSI, Tayeb, BENMESSABIH, Tounsi, HAMDACHE, Fatima, AMRANI, Bouhalouane
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier 01-08-2008
• Subjects: Condensed matter: electronic structure, electrical, magnetic, and optical properties; Condensed matter: structure, mechanical and thermal properties; Elasticity, elastic constants; Electron states; Exact sciences and technology; Mechanical and acoustical properties of condensed matter; Mechanical properties of solids; Methods of electronic structure calculations; Physics; Thermal properties of condensed matter; Thermal properties of crystalline solids; Arsenic Nitrides; Elastic modulus; Semiconductor materials; 65.40.-b; Ground states; Elasticity; FP-LAPW; Debye approximation; Lattice parameters; APW calculations; Antiperovskite compounds; Specific heat; Magnesium Nitrides; 71.15.Mb; Thermal expansion coefficient; Density functional method; 71.15.Ap; Quasi-harmonic Debye model; Thermodynamic properties; Bulk modulus
• ISSN: 0921-4526; 1873-2135
• DOI: 10.1016/j.physb.2008.01.047

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.