Ab initio study of PrAg intermetallic compound

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dc.authoridColakoglu, Kemal -- 0000-0003-4108-2404;
dc.contributor.authorKoçak, Belgin
dc.contributor.authorÇiftçi, Yasemin Öztekin
dc.contributor.authorÇolakoglu, Kemal
dc.contributor.authorDeligöz, Engin
dc.date.accessioned13.07.201910:50:10
dc.date.accessioned2019-07-16T09:20:18Z
dc.date.available13.07.201910:50:10
dc.date.available2019-07-16T09:20:18Z
dc.date.issued2011
dc.department[Kocak, B. -- Ciftci, Y. O. -- Colakoglu, K.] Gazi Univ, Dept Phys, TR-06500 Ankara, Turkey -- [Deligoz, E.] Aksaray Univ, Dept Phys, TR-68100 Aksaray, Turkey
dc.description.abstractIn this work, a first-principles study on PrAg compound using the density functional theory implemented in the projector-augmented wave (PAW) method in the CsCl (B2) crystal structure has been performed. Based on the optimized structural parameter, which is in good agreement with experimental data, the electronic structure, elastic, thermodynamics and vibrational properties have been investigated. The temperature and pressure variations of volume, bulk modulus, thermal expansion coefficient, heat capacities, and Debye temperatures in wide pressure (0-30 GPa) and temperature ranges have also been predicted. (C) 2010 Elsevier B.V. All rights reserved.
dc.description.sponsorshipGazi University [05/2009-55]
dc.description.sponsorshipThis work was supported by Gazi University Research-Project Unit under Project no. 05/2009-55.
dc.identifier.doi10.1016/j.physb.2010.10.076
dc.identifier.endpage392en_US
dc.identifier.issn0921-4526
dc.identifier.issn1873-2135
dc.identifier.issue3en_US
dc.identifier.scopusqualityQ2
dc.identifier.startpage388en_US
dc.identifier.urihttps://doi.org/10.1016/j.physb.2010.10.076
dc.identifier.urihttps://hdl.handle.net/20.500.12451/5078
dc.identifier.volume406en_US
dc.identifier.wosWOS:000287047500017
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofPhysica B: Condensed Matter
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/embargoedAccess
dc.subjectPrAg
dc.subjectMechanical Properties
dc.subjectElectronic Band Structure
dc.subjectPhonons
dc.subjectThermodynamic Properties
dc.titleAb initio study of PrAg intermetallic compound
dc.typeArticle

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