FIRST-PRINCIPLE CALCULATIONS OF THE STRUCTURAL AND ELECTRONIC PROPERTIES OF KClxBr1-x, KClxI1-x and KBrxI1-x

dc.contributor.author	BOUDIAF, A
dc.contributor.author	AMRANI, B
dc.contributor.author	NOURINE, R
dc.contributor.author	HAMDACHE, F
dc.contributor.author	BELAROUSSI, T
dc.date.accessioned	2022-05-30T10:32:53Z
dc.date.available	2022-05-30T10:32:53Z
dc.date.issued	2013-12-16
dc.identifier.uri	http://depot.umc.edu.dz/handle/123456789/12759
dc.description.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
dc.language.iso	en
dc.publisher	Université Frères Mentouri - Constantine 1
dc.subject	FP-LAPW
dc.subject	potassium halides alloys
dc.subject	bowing gap
dc.title	FIRST-PRINCIPLE CALCULATIONS OF THE STRUCTURAL AND ELECTRONIC PROPERTIES OF KClxBr1-x, KClxI1-x and KBrxI1-x
dc.type	Article