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Sci. Lett. J. 2012, 1: 2
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Research Article
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Full Text
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Theoretical investigations of structural and thermal properties of PbS and PbSe
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M. Labidia, S. Labidia, F. El Haj Hassanb
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a Département de Physique, Faculté des Sciences, Université de Annaba, Algeria
b Université Libanaise, Faculté des Sciences (1), Laboratoire de Physique des Matériaux, Elhadath, Beirut, Lebanon
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Abstract |
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First-principles calculations are performed to investigate the structural, elastic and thermal properties of PbS and PbSe in rocksalt structure using the full-potential linearized augmented plane wave method. In this approach, the generalized gradient approximation (GGA) of Perdew et al. was used for exchange correlation potentials. Results for lattice constant, bulk modulus and elastic constants are in agreement with experimental and theoretical data. The quasi-harmonic Debye model, using a set of total energy versus volume calculations obtained with the FP-LAPW method, is applied to study the thermal properties. Temperature effects on the structural parameters, thermal expansions, heat capacities and Debye temperatures are determined from the non-equilibrium Gibbs functions.
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Keywords
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DFT; FP-LAPW; GGA; Debye temperatures
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