First-principles study of structural, elastic, lattice dynamical and thermodynamical properties of GdX (X = Bi, Sb)

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dc.authoridkorozlu, nurettin -- 0000-0002-0899-0227; Colakoglu, Kemal -- 0000-0003-4108-2404; SURUCU, Gokhan -- 0000-0002-3910-8575
dc.contributor.authorKorozlu, N.
dc.contributor.authorÇolakoğlu, K.
dc.contributor.authorDeligöz, Engin
dc.contributor.authorSürücü, G.
dc.date.accessioned13.07.201910:50:10
dc.date.accessioned2019-07-29T19:29:49Z
dc.date.available13.07.201910:50:10
dc.date.available2019-07-29T19:29:49Z
dc.date.issued2010
dc.departmentSabire Yazıcı Fen Edebiyat Fakültesi
dc.description.abstractThe results are presented of first-principles calculations of the structural, elastic and lattice dynamical properties of GdX (X = Bi, Sb). In particular, the lattice parameters, bulk modulus, phonon dispersion curves, elastic constants and their related quantities, such as Young's modulus, Shear modulus, Zener anisotropy factor, Poisson's ratio, Kleinman parameter, and longitudinal, transverse and average sound velocities, were calculated and compared with available experimental and other theoretical data. The temperature and pressure variations of the volume, bulk modulus, thermal expansion coefficient, heat capacities, Gruneisen parameter and Debye temperatures were predicted in wide pressure (0-50 GPa) and temperature ranges (0-500 K). The plane-wave pseudopotential approach to the density-functional theory within the GGA approximation implemented in VASP (Vienna ab initio simulation package) was used in all computations.
dc.description.sponsorshipTurkish Prime Ministry State Planning Agency [2001K120590]
dc.description.sponsorshipThis work was supported by the Turkish Prime Ministry State Planning Agency under Projects No. 2001K120590 and we kindly acknowledge Prof. Dr Suleyman Ozcelik for his financial support.
dc.identifier.doi10.1080/14786430903489607
dc.identifier.endpage1852en_US
dc.identifier.issn1478-6435
dc.identifier.issn1478-6443
dc.identifier.issue14en_US
dc.identifier.scopusqualityQ3
dc.identifier.startpage1833en_US
dc.identifier.urihttps://doi.org/10.1080/14786430903489607
dc.identifier.urihttps://hdl.handle.net/20.500.12451/6210
dc.identifier.volume90en_US
dc.identifier.wosWOS:000277675400001
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherTaylor & Francis
dc.relation.ispartofPhilosophical Magazine
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectMagnetic Material
dc.subjectAb Initio Calculation
dc.subjectPhonon
dc.subjectElastic Properties
dc.subjectThermal Properties
dc.titleFirst-principles study of structural, elastic, lattice dynamical and thermodynamical properties of GdX (X = Bi, Sb)
dc.typeArticle

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