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 and band gap 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
