Ab-initio study on the structural, mechanical and electronic properties of indium chalcogenides
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Abstract (EN)
Inthisworksome structural, elastic, mechanical, and electronic properties ofsomephases ofInX (X=S, Se, Te)crystalswhichbelongtoindiumchalcogenideswerecalculatedusing the GGA/PBE (GeneralizedGradientApproximation /Perdew-Burke-Ernzerhof)with ab-initio methodbased on densityfunctionaltheory. Somefundamentalphysicalquantitiessuch as latticeparameters, band structures, density of states, elastic constants, Debye temperatures, soundvelocities, Zeneranisotropyfactors,Young and Shear moduli, Poisson ratiosof the investigatedcompoundswerecalculated. The obtainedresultswerecomparedwith the existingexperimental and theoriticalstudies. It is foundthat the usedmethoddeterminedthe properties of thesecompoundsquitewell.Key Words : Ab-initio, Indium chalcogenides, mechanical, elektronic properties
Author
İrem Öner
How to Cite
İrem Öner (Master Thesis). Ab-initio study on the structural, mechanical and electronic properties of indium chalcogenides, 2012, Gazi University.
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