Ab initio study of structural, elastic, and vibrational properties of transition-metal disilicides NbSi2 and TaSi2 in hexagonal C40 structure

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dc.authorid0000-0002-2623-5081
dc.authorscopusid56025430800
dc.authorscopusid11738777600
dc.authorwosidGürel, Tanju/ABA-4590-2020
dc.contributor.authorErtürk, Esra
dc.contributor.authorGürel, Tanju
dc.date.accessioned2022-05-11T14:29:33Z
dc.date.available2022-05-11T14:29:33Z
dc.date.issued2018
dc.departmentFakülteler, Fen Edebiyat Fakültesi, Fizik Bölümü
dc.description.abstractWe present an ab initio study of structural, elastic and vibrational properties of transition-metal disilicides NbSi2 and TaSi2. The calculations have been carried out within the density-functional theory and linear-response formalism using norm-conserving pseudopotentials and a plane-wave basis. The calculated lattice parameters, bulk moduli, and elastic constants agree well with previous theoretical and experimental results. The calculated phonon frequencies at the Brillouin zone center are in good agreement with the reported Raman spectra and provide reference values for the future infrared and neutron phonon measurements. Phonon dispersion relations, mode Gruneisen parameters, and total and partial phonon density of states are also discussed. Mode Gruneisen parameters of NbSi2 and TaSi2 at Brillouin zone center show similar trends and all values are found to be positive. From phonon dispersion relations and phonon density of states, we have found a gap around 200 cm(-1) for TaSi2, where the frequencies below this gap mainly belong to Ta vibrations and frequencies above the gap is mainly related with Si vibrations. In the case of NbSi2, there is no such gap and both Nb and Si atoms contribute to the phonon density of states in an energy range of 150-270 cm(-1).
dc.description.sponsorshipResearch Foundation of Namik Kemal UniversityNamik Kemal University [NKUBAP.00.10.AR.12.02]
dc.description.sponsorshipThis work was supported by the Research Foundation of Namik Kemal University (Project No. NKUBAP.00.10.AR.12.02). The support is gratefully acknowledged.
dc.identifier.doi10.1016/j.physb.2018.01.070
dc.identifier.endpage193
dc.identifier.issn0921-4526
dc.identifier.issn1873-2135
dc.identifier.scopus2-s2.0-85042308932
dc.identifier.scopusqualityQ2
dc.identifier.startpage188
dc.identifier.urihttps://doi.org/10.1016/j.physb.2018.01.070
dc.identifier.urihttps://hdl.handle.net/20.500.11776/7036
dc.identifier.volume537
dc.identifier.wosWOS:000428261200029
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.institutionauthorErtürk, Esra
dc.institutionauthorGürel, Tanju
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofPhysica B-Condensed Matter
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectAb initio calculations
dc.subjectTransition metal silicides
dc.subjectElastic properties
dc.subjectDensity functional perturbation theory
dc.subjectLattice dynamics
dc.subjectPhonon properties
dc.subjectFunctional Perturbation-Theory
dc.subjectBeam Electron-Diffraction
dc.subjectHigh-Temperature
dc.subjectNb
dc.subjectSystem
dc.subjectSilicide
dc.subjectVsi2
dc.subjectTa
dc.subjectCrystals
dc.subjectSpectra
dc.titleAb initio study of structural, elastic, and vibrational properties of transition-metal disilicides NbSi2 and TaSi2 in hexagonal C40 structure
dc.typeArticle

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