The structural, electronic, elastic, vibration and thermodynamic properties of GdMg

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dc.authoridColakoglu, Kemal -- 0000-0003-4108-2404; Mogulkoc, Yesim -- 0000-0002-7502-1522
dc.contributor.authorMogulkoç, Yeşim
dc.contributor.authorÇiftçi, Yasemin Öztekin
dc.contributor.authorÇolako?lu, Kemal
dc.contributor.authorDeligöz, Engin
dc.date.accessioned13.07.201910:50:10
dc.date.accessioned2019-07-29T19:28:08Z
dc.date.available13.07.201910:50:10
dc.date.available2019-07-29T19:28:08Z
dc.date.issued2013
dc.departmentFen-Edebiyat Fakültesi
dc.description.abstractWe have investigated the structural, elastic, electronic, vibration and thermodynamic properties of GdMg alloy using the methods of density functional theory within the generalized gradient approximation (GGA) for the exchange-correlation functional. We have presented the results on the basic physical parameters, such as the lattice constant, bulk modulus, pressure derivative of bulk modulus with and without spin-polarization (SP), second-order elastic constants, Zener anisotropy factor, Poisson's ratio, Young's modulus, and isotropic shear modulus. The thermodynamic properties of the considered compound are obtained through the quasi-harmonic Debye model. In order to obtain further information, we have also studied the pressure and temperature-dependent behavior of the volume, bulk modulus, thermal expansion coefficient, heat capacity, and Debye temperature in a wide temperature range of 0-1200 K. We have also calculated phonon frequencies and one-phonon density of states for B2 structure of GdMg compound. The temperature-dependent behavior of heat capacity and entropy obtained from phonon density of states for GdMg compound in B2 phase is also presented.
dc.description.sponsorshipGazi University Research-Project Unit [05/2010-51]
dc.description.sponsorshipThis work was supported by Gazi University Research-Project Unit under Project no. 05/2010-51.
dc.identifier.doi10.1016/j.solidstatesciences.2012.10.014
dc.identifier.endpage174en_US
dc.identifier.issn1293-2558
dc.identifier.issn1873-3085
dc.identifier.scopusqualityQ1
dc.identifier.startpage168en_US
dc.identifier.urihttps://doi.org/10.1016/j.solidstatesciences.2012.10.014
dc.identifier.urihttps://hdl.handle.net/20.500.12451/5990
dc.identifier.volume16en_US
dc.identifier.wosWOS:000316534400027
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofSolid State Sciences
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/embargoedAccess
dc.subjectAb-initio Calculations
dc.subjectStructural Properties
dc.subjectElectronic Properties
dc.subjectElastic Properties
dc.subjectThermodynamic Properties
dc.subjectGdMg
dc.subjectVASP
dc.titleThe structural, electronic, elastic, vibration and thermodynamic properties of GdMg
dc.typeArticle

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