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dc.contributor.authorOrnek, Osman
dc.date.accessioned2019-11-24T20:59:28Z
dc.date.available2019-11-24T20:59:28Z
dc.date.issued2019
dc.identifier.issn0577-9073
dc.identifier.urihttps://dx.doi.org/10.1016/j.cjph.2018.11.011
dc.identifier.urihttps://hdl.handle.net/20.500.12513/3279
dc.descriptionWOS: 000457719500027en_US
dc.description.abstractAb initio calculations of structural, electronic, elastic, and phonon properties of TiRu3 and TiOs3 compounds have been studied using the density functional theory (DFT) within the generalized gradient approximation (GGA). The basic structural properties such as lattice constants, bulk modulus and pressure derivative of bulk modulus of these compounds were studied and compared with the previous theoretical data. Electronic band structures and partial densities of states for TiRu3 and TiOs3 compounds were computed and analyzed. The electronic band calculations showed that the TiRu3 and TiOs3 compounds have metallic nature. Phonon spectra, their total and projected densities of states for these compounds were computed by using a linear-response method in the framework of the density functional perturbation theory. The specific heat capacifies at a constant volume C-v and Debye temperature of TiCr3 and TiOs3 compounds were also calculated and discussed.en_US
dc.language.isoengen_US
dc.publisherELSEVIER SCIENCE BVen_US
dc.relation.isversionof10.1016/j.cjph.2018.11.011en_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectIntermetallicen_US
dc.subjectBand structureen_US
dc.subjectElastic constantsen_US
dc.subjectAb initioen_US
dc.subjectPhononen_US
dc.titleInvestigations of structural, electronic, mechanical and lattice dynamic properties of TiRu3 and TiOs3 compoundsen_US
dc.typearticleen_US
dc.relation.journalCHINESE JOURNAL OF PHYSICSen_US
dc.contributor.departmentKırşehir Ahi Evran Üniversitesi, Mühendislik-Mimarlık Fakültesi, Metalurji ve Malzeme Mühendisliğien_US
dc.identifier.volume57en_US
dc.identifier.startpage261en_US
dc.identifier.endpage268en_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US


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