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

التفاصيل البيبلوغرافية
العنوان: First-principles study of the structural and thermodynamic properties of AsNMg3 antiperovskite
المؤلفون: Fatima Hamdache, Tounsi Benmessabih, Tayeb Belaroussi, Bouhalouane Amrani
المصدر: Physica B: Condensed Matter. 403:2649-2653
بيانات النشر: Elsevier BV, 2008.
سنة النشر: 2008
مصطلحات موضوعية: Bulk modulus, Materials science, Condensed matter physics, Thermodynamics, Condensed Matter Physics, Thermal expansion, Electronic, Optical and Magnetic Materials, Antiperovskite, symbols.namesake, Lattice constant, symbols, Density functional theory, Electrical and Electronic Engineering, Ground state, Elastic modulus, Debye model
الوصف: The structural and elastic properties of the antiperovskite semiconductor AsNMg 3 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.
تدمد: 0921-4526
DOI: 10.1016/j.physb.2008.01.047
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::8bb0d7deb20e2e5cc73b39a8fd5d8344
https://doi.org/10.1016/j.physb.2008.01.047
Rights: CLOSED
رقم الانضمام: edsair.doi...........8bb0d7deb20e2e5cc73b39a8fd5d8344
قاعدة البيانات: OpenAIRE
الوصف
تدمد:09214526
DOI:10.1016/j.physb.2008.01.047