Theoretical investigations on KClxBr1−x, KClxI1−x and KBrxI1−x: A first-principles study期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

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Theoretical investigations on KCl_xBr₁₋_x, KCl_xI₁₋_x and KBr_xI₁₋_x: A first-principles study

Authors:	B Amrani A Kazempoor F El Haj Hassan

Institution:	^a Centre Universitaire de Mascara, Mascara 29000, Algeria ^b Department of Physics, Isfahan University of Technology, Isfahan 84154, Iran ^c Faculté des Sciences, Laboratoire de Physique des Matériaux, Département de Physique, Elhadath, Beirut, Lebanon

Abstract:	Using first-principles total energy calculations within the full-potential linearized augmented plane wave (FP-LAPW) method, we have investigated the structural, electronic and thermodynamic properties of potassium halides (KCl_xBr₁₋_x, KCl_xI₁₋_x and KBr_xI₁₋_x), with x concentrations varying from 0% up to 100%. The effect of composition on lattice constants, bulk modulus, band gap and dielectric function was investigated. Deviations of the lattice constants from Vegard's law and the bulk modulus from linear concentration dependence (LCD) were observed for the three alloys. The microscopic origins of the gap bowing were explained by using the approach of Zunger and coworkers. On the other hand, the thermodynamic stability of these alloys was investigated by calculating the excess enthalpy of mixing ΔH_m as well as the phase diagram.

Keywords:	61 66 Dk 71 15 Mb 71 15 Nc 71 22 +i
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