Ab initio lattice dynamics and thermodynamics of rare-earth hexaborides LaB6 and CeB6

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dc.authorid0000-0002-2623-5081
dc.authorscopusid11738777600
dc.authorscopusid6602419329
dc.authorwosidGürel, Tanju/ABA-4590-2020
dc.contributor.authorGürel, Tanju
dc.contributor.authorEryigit, Resul
dc.date.accessioned2022-05-11T14:29:28Z
dc.date.available2022-05-11T14:29:28Z
dc.date.issued2010
dc.departmentFakülteler, Fen Edebiyat Fakültesi, Fizik Bölümü
dc.description.abstractWe have performed an ab initio study of structural, elastic, lattice-dynamical, and thermodynamical properties of rare-earth hexaborides LaB6 and CeB6. The calculations have been carried out within the density-functional theory and linear-response formalism using pseudopotentials and a plane-wave basis. Thermodynamical properties of LaB6 and CeB6 obtained from quasiharmonic approximation are in a good agreement with the available experimental data. We also present the complete phonon-dispersion curves, phonon density of states, and mode-Gruneisen parameters and compared with the experimental measurements. A sizable difference between the vibrational contribution to entropy of LaB6 and CeB6 is found. The thermal electronic contribution to entropy and specific heat is found to be important for CeB6.
dc.identifier.doi10.1103/PhysRevB.82.104302
dc.identifier.issn2469-9950
dc.identifier.issn2469-9969
dc.identifier.issue10en_US
dc.identifier.scopus2-s2.0-77957582740
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1103/PhysRevB.82.104302
dc.identifier.urihttps://hdl.handle.net/20.500.11776/6992
dc.identifier.volume82
dc.identifier.wosWOS:000281845200003
dc.identifier.wosqualityQ1
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.institutionauthorGürel, Tanju
dc.language.isoen
dc.publisherAmer Physical Soc
dc.relation.ispartofPhysical Review B
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectHigh-Pressure
dc.subjectThermal-Properties
dc.subjectRaman-Scattering
dc.subjectHeat-Capacity
dc.subjectThermophysical Properties
dc.subjectElectronic-Structure
dc.subjectNeutron-Scattering
dc.subjectStrain Interaction
dc.subjectPhonon Structure
dc.subject1st-Principles
dc.titleAb initio lattice dynamics and thermodynamics of rare-earth hexaborides LaB6 and CeB6
dc.typeArticle

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