The structural, thermodynamical, elastic, and vibrational properties of LaBi

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dc.authoridColakoglu, Kemal -- 0000-0003-4108-2404;
dc.contributor.authorÇiftçi, Yasemin Öztekin
dc.contributor.authorÇolako?lu, Kemal
dc.contributor.authorDeligöz, Engin
dc.date.accessioned13.07.201910:50:10
dc.date.accessioned2019-07-29T19:28:37Z
dc.date.available13.07.201910:50:10
dc.date.available2019-07-29T19:28:37Z
dc.date.issued2008
dc.departmentFen-Edebiyat Fakültesi
dc.description.abstractIn this study, we have studied the structural, elastic, electronic, thermodynamical, and vibrational properties of LaBi by performing ab initio calculations within the local-density approximation (LDA). In particular, the lattice constant, bulk modulus, cohesive energy, phase transition pressure (P-t) from the NaCl (B1) to the CsCl (B2) structure, second-order elastic constants (C-ij), electronic band structures, and lattice dynamical properties were calculated and compared with the available experimental and other theoretical values. In order to obtain further information, we have also predicted Young's modulus (E), Poisson's ratio (v), the anisotropy factor (A), sound velocities, Debye temperature (theta(D)), and their pressure-dependent behaviour in the B1 phase. In addition, we have estimated the temperature-dependent behaviour of some thermodynamical properties, such as entropy and heat capacity from the lattice dynamical data.
dc.identifier.doi10.1088/0953-8984/20/34/345202
dc.identifier.issn0953-8984
dc.identifier.issn1361-648X
dc.identifier.issue34en_US
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1088/0953-8984/20/34/345202
dc.identifier.urihttps://hdl.handle.net/20.500.12451/6063
dc.identifier.volume20en_US
dc.identifier.wosWOS:000258317600005
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherIOP Publishing
dc.relation.ispartofJournal of Physics: Condensed Matter
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.titleThe structural, thermodynamical, elastic, and vibrational properties of LaBi
dc.typeArticle

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