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Global Journal of Physical Chemistry. Volume 2, Issue 2 (2011) pp. 176-181
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Research Article
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Free Article
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FP-LAPW investigations of SrSe1-XOx ternary alloys
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S.Labidia, M. Labidia, H. Meradjia, S. Ghemida, F. El Haj Hassanb
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a Laboratoire de Physique des Rayonnements, 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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The ab initio full potential linearized augmented plane wave (FP-LAPW) method within density functional theory (DFT) was applied to study the effect of composition on the structural, electronic and thermodynamic properties of SrSe1-xOx ternary alloys. For exchange-correlation energy and corresponding potential, local density approximation (LDA) and generalized gradient approximation (GGA) by Perdew-Burke-Ernzerhof (PBE) have been used. Deviation of the lattice constants from Vegard’s law and bulk modulus from linear concentration dependence (LCD) were observed for the alloys. The thermodynamic stability of the alloy was investigated by calculating the critical temperature of alloys.
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Keywords |
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DFT; FP-LAPW; SrSe1-XOx; Critical temperature
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