Pressure depended elastic, vibration and optical properties of NbIrSn from first principles calculations

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dc.authoridColakoglu, Kemal -- 0000-0003-4108-2404;
dc.contributor.authorKoçak, Belgin
dc.contributor.authorÖztekin Çiftçi, Yasemin
dc.contributor.authorÇolako?lu, Kemal.
dc.contributor.authorDeligöz, Engin
dc.contributor.authorTatar, Aynur
dc.date.accessioned13.07.201910:50:10
dc.date.accessioned2019-07-29T19:29:37Z
dc.date.available13.07.201910:50:10
dc.date.available2019-07-29T19:29:37Z
dc.date.issued2013
dc.departmentSabire Yazıcı Fen Edebiyat Fakültesi
dc.description.abstractWe have reported first principles calculations based on the density functional theory within the local density approximation to explain the structural, electronic, elastic, vibration (phonon dispersion curves and one-phonon density of states) and optical properties for NbIrSn, which is semiconductor half Heusler compound with a cubic MgAgAs type structure. The obtained results are compared with the available other theoretical data. Our band structure calculations show that NbIrSn has indirect energy band gap of similar to 1 eV at Gamma-X Brillouin zone. The elastic properties, namely, bulk modulus, elastic constants, shear modulus, Young's modulus, Poisson's ratio, lame constants and Kleinmann parameter, are calculated under high pressure. The pressure effects for optical properties including the real and imaginary parts of the complex dielectric constant, refractive index n(omega), extinction coefficient k(omega), energy loss function L(omega) and reflectivity R(omega) are also computed and discussed.
dc.identifier.doi10.1179/1743284713Y.0000000211
dc.identifier.endpage930en_US
dc.identifier.issn0267-0836
dc.identifier.issue8en_US
dc.identifier.scopusqualityQ3
dc.identifier.startpage925en_US
dc.identifier.urihttps://doi.org/10.1179/1743284713Y.0000000211
dc.identifier.urihttps://hdl.handle.net/20.500.12451/6188
dc.identifier.volume29en_US
dc.identifier.wosWOS:000320231600006
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherManey Publishing
dc.relation.ispartofMaterials Science and Technology (United Kingdom)
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectMechanical Properties
dc.subjectElectronic Band Structure
dc.subjectPhonons
dc.titlePressure depended elastic, vibration and optical properties of NbIrSn from first principles calculations
dc.typeArticle

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