Structural, elastic, thermodynamic and lattice dynamic properties of PrX (X = Sb, Bi)

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dc.authoridColakoglu, Kemal -- 0000-0003-4108-2404;
dc.contributor.authorKoçak, Belgin
dc.contributor.authorÇiftçi, Yasemin Öztekin
dc.contributor.authorÇolako?lu, Kemal
dc.contributor.authorDeligöz, Engin
dc.date.accessioned13.07.201910:50:10
dc.date.accessioned2019-07-16T09:15:53Z
dc.date.available13.07.201910:50:10
dc.date.available2019-07-16T09:15:53Z
dc.date.issued2013
dc.departmentFen-Edebiyat Fakültesi
dc.description.abstractFirst principles calculations for rare earth compounds PrSb and PrBi in NaCl(B1), CsCl(B2), ZB (B3), WC(Bh) and CuAu(L1(0)) structures have been performed using density functional theory within the generalized gradient approximation. For the total-energy calculation, the projected augmented plane-wave implementation of the Vienna ab-initio simulation package has been used. Our structural results are consistent with the available experimental and other theoretical data. The phonon dispersion curves and corresponding one-phonon density of states (DOS) for both compounds are also computed in NaCl(B1) structure which is energetically more stable than the other structures. In addition to these properties, the temperature/pressure variation of the volume, thermal expansion coefficient, heat capacity are calculated in over wide pressure and temperature ranges.
dc.identifier.doi10.3139/146.110831
dc.identifier.endpage108en_US
dc.identifier.issn1862-5282
dc.identifier.issn2195-8556
dc.identifier.issue1en_US
dc.identifier.scopusqualityQ3
dc.identifier.startpage99en_US
dc.identifier.urihttps://doi.org/10.3139/146.110831
dc.identifier.urihttps://hdl.handle.net/20.500.12451/4488
dc.identifier.volume104en_US
dc.identifier.wosWOS:000313923600014
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherCarl Hanser Verlag
dc.relation.ispartofInternational Journal of Materials Research
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectAb-inito Calculations
dc.subjectStructural Properties
dc.subjectElastic Properties
dc.subjectThermodynamic Properties
dc.subjectPhonon Dispersion Curves
dc.titleStructural, elastic, thermodynamic and lattice dynamic properties of PrX (X = Sb, Bi)
dc.typeArticle

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