Ab-initio studies of some rare-earth borides: CeB2, PrB2, NdB2, and PmB2

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dc.authoridColakoglu, Kemal -- 0000-0003-4108-2404; OZISIK, HACI -- 0000-0002-4011-1720; SURUCU, Gokhan -- 0000-0002-3910-8575
dc.contributor.authorÖzışık, Hacı
dc.contributor.authorDeligöz, Engin
dc.contributor.authorÇolakoğlu, Kemal
dc.contributor.authorSürücü, Gökhan
dc.date.accessioned13.07.201910:50:10
dc.date.accessioned2019-07-16T09:19:44Z
dc.date.available13.07.201910:50:10
dc.date.available2019-07-16T09:19:44Z
dc.date.issued2013
dc.department[Ozisik, Haci] Aksaray Univ, BOTE Dept, TR-68100 Aksaray, Turkey -- [Deligoz, Engin] Aksaray Univ, Dept Phys, TR-68100 Aksaray, Turkey -- [Colakoglu, Kemal -- Surucu, Gokhan] Gazi Univ, Dept Phys, Ankara, Turkey
dc.description.abstractThe structural, mechanical and thermal properties of CeB2, PrB2, NdB2, and PmB2 compounds in hexagonal AlB2-type (P6/mmm) and ReB2-type structures (P6(3)/mmc) are investigated using density functional theory. The results indicate that those compounds with hexagonal AlB2 structure are the most stable among the considered structures. The mechanical properties are calculated according to the elastic constants by means of the Voigt-Reuss-Hill averaging scheme. The temperature dependence of various quantities such bulk modulus, Debye temperature, thermal expansion, heat capacity, and Gruneisen parameter have been analyzed using the quasi-harmonic Debye model.
dc.identifier.doi10.3139/146.110942
dc.identifier.endpage864en_US
dc.identifier.issn1862-5282
dc.identifier.issn2195-8556
dc.identifier.issue9en_US
dc.identifier.scopusqualityQ3
dc.identifier.startpage858en_US
dc.identifier.urihttps://doi.org/10.3139/146.110942
dc.identifier.urihttps://hdl.handle.net/20.500.12451/5024
dc.identifier.volume104en_US
dc.identifier.wosWOS:000326197100007
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.subjectStructural Properties
dc.subjectElastic Properties
dc.subjectThermodynamic Properties
dc.subjectRare-earth Borides
dc.titleAb-initio studies of some rare-earth borides: CeB2, PrB2, NdB2, and PmB2
dc.typeArticle

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