Mechanical and dynamical stability of TiAsTe compound from ab initio calculations

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dc.authoridOZISIK, HACI -- 0000-0002-4011-1720;
dc.contributor.authorDeligöz, Engin
dc.contributor.authorÖzışık, Hacı
dc.date.accessioned13.07.201910:50:10
dc.date.accessioned2019-07-29T19:27:44Z
dc.date.available13.07.201910:50:10
dc.date.available2019-07-29T19:27:44Z
dc.date.issued2015
dc.departmentFen-Edebiyat Fakültesi
dc.description.abstractThe first-principles calculations are employed to provide a fundamental understanding of the structural features and relative thermodynamical, mechanical and phonon stability of TiAsTe compound. The calculated lattice parameters are in good agreement with available experimental results. We have computed elastic constants, its derived moduli and ratios that characterize mechanical properties for the first time. The calculated elastic constants indicate that these materials are mechanically stable at ambient condition. The minimum thermal conductivities of TiAsTe are calculated using both Clarke's model and Cahill's model. Furthermore, the elastic anisotropy has been visualized in detail by plotting the directional dependence of compressibility, Young's modulus and shear modulus. Our results suggest strong elastic anisotropy for this compound. Additionally, the phonon spectra and phonon density of states are also obtained and discussed. The full phonon dispersion calculations confirm the dynamic stability of TiAsTe.
dc.identifier.doi10.1080/14786435.2015.1056854
dc.identifier.endpage2305en_US
dc.identifier.issn1478-6435
dc.identifier.issn1478-6443
dc.identifier.issue21en_US
dc.identifier.scopusqualityQ3
dc.identifier.startpage2294en_US
dc.identifier.urihttps://doi.org/10.1080/14786435.2015.1056854
dc.identifier.urihttps://hdl.handle.net/20.500.12451/5920
dc.identifier.volume95en_US
dc.identifier.wosWOS:000358148500004
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/closedAccess
dc.subjectMechanical Properties
dc.subjectPhonon properties
dc.subjectTiAsTe
dc.titleMechanical and dynamical stability of TiAsTe compound from ab initio calculations
dc.typeArticle

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