Theoretical investigations on vibrational properties and thermal conductivities of ternary antimonides TiXSb, ZrXSb and HfXSb (X = Si, Ge)

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dc.contributor.authorDeligöz, Engin
dc.contributor.authorÖzyar, U. F.
dc.contributor.authorÖzışık Boğaz, Havva
dc.date.accessioned13.07.201910:50:10
dc.date.accessioned2019-07-29T19:29:26Z
dc.date.available13.07.201910:50:10
dc.date.available2019-07-29T19:29:26Z
dc.date.issued2016
dc.departmentFen-Edebiyat Fakültesi
dc.description.abstractWe have performed density functional calculations of the vibrational and thermodynamic properties of the ternary antimonides TiXSb, ZrXSb and HfXSb (X = Si, Ge). The direct method is used to calculate the phonon dispersion relation and phonon density of states for these compounds as well as their infrared and Raman active mode frequencies for the first time. Their dynamical stability is confirmed by phonon spectra. The lattice thermal conductivities of these compounds have been calculated from third-order force constants and plotted as a function of temperature. We have also evaluated the high temperature thermal conductivity by means of the Clarke's model and Cahill's model. Some selected thermodynamical properties, e.g. Gibbs free energy, entropy and heat capacity at constant volume are predicted theoretically and discussed. We have showed the relationships between thermodynamical properties and temperature.
dc.description.sponsorshipAksaray University Research Project unit [2013-58]
dc.description.sponsorshipThis work was supported by Aksaray University Research Project unit [Project number 2013-58].
dc.identifier.doi10.1080/14786435.2016.1177226
dc.identifier.endpage1723en_US
dc.identifier.issn1478-6435
dc.identifier.issn1478-6443
dc.identifier.issue16en_US
dc.identifier.scopusqualityQ3
dc.identifier.startpage1712en_US
dc.identifier.urihttps://doi.org/10.1080/14786435.2016.1177226
dc.identifier.urihttps://hdl.handle.net/20.500.12451/6168
dc.identifier.volume96en_US
dc.identifier.wosWOS:000375918800007
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherTaylor & Francis
dc.relation.ispartofPhilosophical Magazine
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/embargoedAccess
dc.subjectLattice Dynamical Properties
dc.subjectThermodynamical Properties
dc.subjectThermal Conductivity
dc.titleTheoretical investigations on vibrational properties and thermal conductivities of ternary antimonides TiXSb, ZrXSb and HfXSb (X = Si, Ge)
dc.typeArticle

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