First principles vibrational dynamics of magnesium telluride

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dc.authoridGokoglu, Gokhan/0000-0002-2456-6397
dc.contributor.authorGoekoglu, Goekhan
dc.date.accessioned2024-09-29T15:57:46Z
dc.date.available2024-09-29T15:57:46Z
dc.date.issued2010
dc.departmentKarabük Üniversitesien_US
dc.description.abstractThe lattice dynamics of large-gap semiconductor MgTe compound at various crystallographic phases; rocksalt (B1), zincblende (B3), NiAs (B81) and wurtzite (B4), has been investigated from first principles calculations based on density functional theory (DFT) within plane-wave pseudopotential method and generalized gradient approximation (GGA) of the exchange-correlation functional. The static equation of states of the compound has been studied with Vinet equation of states. The ground state of the compound is a fourfold coordinated wurtzite structure, which is consistent with experiments and recent theoretical calculations. Full phonon dispersion spectra of all related phases of the MgTe have been calculated using density functional perturbation theory within the linear-response approach. In view of the total energy calculations and the obtained vibrational spectra, it can be emphasized that the MgTe polymorphs with tetrahedral coordination (zincblende and wurtzite structures) are of covalent character rather than ionic. The large TO-LO splitting of phonon branches of rocksalt and NiAs phases reflect the high ionicity of these phases. (C) 2010 Elsevier Ltd. All rights reserved.en_US
dc.description.sponsorshipTUBITAK (The Scientific & Technological Research Council of Turkey)en_US
dc.description.sponsorshipThis research was supported in part by TUBITAK (The Scientific & Technological Research Council of Turkey) through TR-Grid e-Infrastructure Project, part of the calculations have been carried out at ULAKBIM Computer Center.en_US
dc.identifier.doi10.1016/j.jpcs.2010.06.013
dc.identifier.endpage1392en_US
dc.identifier.issn0022-3697
dc.identifier.issn1879-2553
dc.identifier.issue9en_US
dc.identifier.scopus2-s2.0-77955511759en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage1388en_US
dc.identifier.urihttps://doi.org/10.1016/j.jpcs.2010.06.013
dc.identifier.urihttps://hdl.handle.net/20.500.14619/5010
dc.identifier.volume71en_US
dc.identifier.wosWOS:000281330600033en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherPergamon-Elsevier Science Ltden_US
dc.relation.ispartofJournal of Physics and Chemistry of Solidsen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectSemiconductorsen_US
dc.subjectAb initio calculationsen_US
dc.subjectElectronic structureen_US
dc.subjectLattice dynamicsen_US
dc.titleFirst principles vibrational dynamics of magnesium tellurideen_US
dc.typeArticleen_US

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