Volume dependent vibrational properties of cerium hydrides from first principles

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dc.authorid0000-0002-2623-5081en_US
dc.authorid0000-0001-8212-897X
dc.contributor.authorGürel, Tanju
dc.contributor.authorEryiğit, Resul
dc.date.accessioned2021-06-23T19:26:14Z
dc.date.available2021-06-23T19:26:14Z
dc.date.issued2009
dc.departmentBAİBÜ, Fen Edebiyat Fakültesi, Fizik Bölümüen_US
dc.description.abstractWe have performed an ab initio study of structural, volume-dependent elastic and lattice dynamical properties of rare-earth metal-hydrides CeH2 and CeH3. 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 hydrogen incorporation into the octahedral sites of the cubic CeH2 to obtain CeH3 leads to stiffening of the lattice as indicated by a volume reduction and an up to 60% increase of the elastic constants of the trihydride compared to that of CeH2. The phonon density of states has been found to show well separated and narrow two (centered at 15 and 110 meV) and three (centered at 15, 60 and 120 meV) groups of vibrations for CeH2 and CeH3, respectively. The transverse acoustic mode Gruneisen parameters of the dihydride phase are found to be negative in the most part of the Brillouin zone which leads to lattice dynamical unstability above a pressure of 14GPa as indicated by imaginary phonon frequencies. (C) 2008 Elsevier B.V. All rights reserved.en_US
dc.identifier.doi10.1016/j.jallcom.2008.10.066
dc.identifier.endpage483en_US
dc.identifier.issn0925-8388
dc.identifier.issn1873-4669
dc.identifier.issue1-2en_US
dc.identifier.scopus2-s2.0-67349126836en_US
dc.identifier.scopusqualityQ1en_US
dc.identifier.startpage478en_US
dc.identifier.urihttps://doi.org/10.1016/j.jallcom.2008.10.066
dc.identifier.urihttps://hdl.handle.net/20.500.12491/6474
dc.identifier.volume477en_US
dc.identifier.wosWOS:000266386400096en_US
dc.identifier.wosqualityQ1en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.institutionauthorGürel, Tanju
dc.institutionauthorEryiğit, Resul
dc.language.isoenen_US
dc.publisherElsevier Science Saen_US
dc.relation.ispartofJournal Of Alloys And Compoundsen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectRare Earth Alloys and Compoundsen_US
dc.subjectElasticityen_US
dc.subjectPhononsen_US
dc.subjectComputer Simulationsen_US
dc.subjectHigh-pressureen_US
dc.titleVolume dependent vibrational properties of cerium hydrides from first principlesen_US
dc.typeArticleen_US

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