Article ID Journal Published Year Pages File Type
1814092 Physica B: Condensed Matter 2008 7 Pages PDF
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 (KClxBr1−x, KClxI1−x and KBrxI1−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 ΔHm as well as the phase diagram.
Related Topics
Physical Sciences and Engineering Physics and Astronomy Condensed Matter Physics
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