Ab initio volume-dependent elastic and lattice dynamical properties of chalcopyrite CuGaSe2

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dc.authorid0000-0001-8212-897X
dc.authorid0000-0002-4004-8696
dc.contributor.authorParlak, Cihan
dc.contributor.authorEryiğit, Resul
dc.date.accessioned2021-06-23T19:19:10Z
dc.date.available2021-06-23T19:19:10Z
dc.date.issued2006
dc.departmentBAİBÜ, Fen Edebiyat Fakültesi, Fizik Bölümüen_US
dc.description.abstractWe report the results of a first principles study of volume-dependent elastic and lattice dynamical properties of chalcopyrite semiconductor CuGaSe2. The calculations have been carried out within density-functional perturbation theory framework, employing the local density functional approximation with norm-conserving pseudopotentials and a plane-wave basis set. Born effective charge tensors, dielectric permittivity tensors, the phonon frequencies at the Brillouin zone center and their Gruneisen parameters are calculated by using density functional perturbation theory while the elastic constants are calculated in metric-tensor formulation. We compared the Gruneisen parameters of the calculated quantities to those of ZnSe which is the isoelectronic analog of CuGaSe2 and other zinc-blende-type materials and found similar trends.en_US
dc.identifier.doi10.1103/PhysrevB.73.245217
dc.identifier.issn2469-9950
dc.identifier.issn2469-9969
dc.identifier.issue24en_US
dc.identifier.scopus2-s2.0-33745549986en_US
dc.identifier.scopusqualityQ1en_US
dc.identifier.urihttps://doi.org/10.1103/PhysrevB.73.245217
dc.identifier.urihttps://hdl.handle.net/20.500.12491/5889
dc.identifier.volume73en_US
dc.identifier.wosWOS:000238696900061en_US
dc.identifier.wosqualityQ1en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.institutionauthorParlak, Cihan
dc.institutionauthorEryiğit, Resul
dc.language.isoenen_US
dc.publisherAmer Physical Socen_US
dc.relation.ispartofPhysical Review Ben_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectAb Initioen_US
dc.subjectElastic
dc.subjectLattice
dc.subjectDynamical Properties
dc.subjectChalcopyrite
dc.titleAb initio volume-dependent elastic and lattice dynamical properties of chalcopyrite CuGaSe2en_US
dc.typeArticleen_US

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