Structural,elastic, thermodynamic and electronic properties of LuX (X = N,Bi and Sb) compounds: first principles calculations |
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| Authors: | Mohammed Ameri Faiza Bennar Slamani Amel Ibrahim Ameri Dinesh Varshney |
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| Affiliation: | 1. Laboratoire Physico-Chimie des Matériaux Avancés (LPCMA), Université Djilali Liabès de Sidi Bel-Abbès, Sidi Bel-Abbès, Algeria;2. Faculty of Exact Sciences, Department of Physics, Djillali Liabes University, Sidi Bel Abbes, Algeria;3. Materials Science Laboratory, School of Physics, Vigyan Bhavan, Devi Ahilya University, Indore, India |
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| Abstract: | ABSTRACTThe structural, electronic, elastic and thermodynamic properties of LuX (X = N, Bi and Sb) based on rare earth into phases, Rocksalt (B1) and CsCl (B2) have been investigated using full-potential linearized muffin-tin orbital method (FP-LMTO) within density functional theory. Local density approximation (LDA) for exchange-correlation potential and local spin density approximation (LSDA) are employed. The structural parameters as lattice parameters a0, bulk modulus B, its pressure derivate B’ and cut-off energy (Ec) within LDA and LSDA are presented. The elastic constants were derived from the stress–strain relation at 0 K. The thermodynamic properties for LuX using the quasi-harmonic Debye model are studied. The temperature and pressure variation of volume, bulk modulus, thermal expansion coefficient, heat capacities, Debye temperature and Gibbs free energy at different pressures (0–50 GPa) and temperatures (0–1600 K) are predicted. The calculated results are in accordance with other data. |
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| Keywords: | FP-LMTO structural properties electronic properties elastic properties thermodynamic properties |
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