A new quaternary semiconductor compound (Ba2Sb4GeS10): Ab initio study

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dc.authoridOZISIK, HACI -- 0000-0002-4011-1720
dc.contributor.authorÖzışık, Havva Boğaz
dc.contributor.authorÖzışık, Hacı
dc.contributor.authorDeligöz, Engin
dc.date.accessioned13.07.201910:50:10
dc.date.accessioned2019-07-16T09:15:29Z
dc.date.available13.07.201910:50:10
dc.date.available2019-07-16T09:15:29Z
dc.date.issued2017
dc.departmentSabire Yazıcı Fen Edebiyat Fakültesi
dc.description.abstractThe newly synthesised Ba2Sb4GeS10 compound is notable because of the interesting features of the quaternary Sb-containing materials. The first principle method has been used to determine the physical properties of this compound. In particular, the electronic structure has been analysed using both conventional GGA-PBE and HSE06 functional. The values of the band gap for PBE and HSE06 calculations were 1.324 and 1.84 eV, respectively. The calculated elastic constants were used to predict polycrystalline mechanical properties. The estimated Vickers hardness (2.7 GPa) values show that Ba2Sb4GeS10 is soft matter. Moreover, the vibrational properties of the compound have been studied. The calculation of the elastic constants and phonon dispersion curves indicates that the Ba2Sb4GeS10 compound is stable both mechanically and dynamically. Furthermore, the minimum thermal conductivity and optical properties, such as dielectric functions and energy loss function, have also been discussed in detail in this paper.
dc.identifier.doi10.1080/14786435.2016.1269967
dc.identifier.endpage560en_US
dc.identifier.issn1478-6435
dc.identifier.issn1478-6443
dc.identifier.issue8en_US
dc.identifier.scopusqualityQ3
dc.identifier.startpage549en_US
dc.identifier.urihttps://doi.org/10.1080/14786435.2016.1269967
dc.identifier.urihttps://hdl.handle.net/20.500.12451/4394
dc.identifier.volume97en_US
dc.identifier.wosWOS:000393880000002
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherTaylor & Francis Ltd
dc.relation.ispartofPhilosphical Magazine
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectBa2Sb4GeS10
dc.subjectAb İnitio
dc.subjectElectronic Structure
dc.subjectHSE Functional
dc.subjectLattice Dynamics
dc.subjectOptical Properties
dc.titleA new quaternary semiconductor compound (Ba2Sb4GeS10): Ab initio study
dc.typeArticle

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