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FP-LMTO calculations of structural , elastic and electronic properties of CuS

Auteurs : A.Boulegane, A.Mokeddem
Année : 2016
Domaine : Physique
Type : Communication
Conférence: 5th International Conference on Welding, Non Destructive Testing and Materials and Alloys Industry (IC-WNDT-MI’16)
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Mots clés : CuS, FP-LMTO, electronic properties, elastic proprieties

Résumé :

The aim of this work is to study the structural,electronic and elastic properties of CuS. for this,we use the full-potential linear muffin-tin orbital(FP-LMTO) method in the framework of densityfunctionaltheory (DFT). The exchange andcorrelation energy is described in the generalizedgradient approximation (GGA ) using Perdew-Wang parameterization. We have investigated theeffect of composition on structural properties suchas lattice constants, bulk modulus and band gap.We report the results concerning the variation ofthegaps and crossover of the direct, indirect bandgap and bowing .Finally, a reasonable agreement isfound from the comparison of our results with othertheoretical calculations.