Structural and lattice dynamical properties of Zintl NaIn and NaTl compounds

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dc.authoridColakoglu, Kemal -- 0000-0003-4108-2404; SURUCU, Gokhan -- 0000-0002-3910-8575; OZISIK, HACI -- 0000-0002-4011-1720; Bogaz Ozisik, Havva -- 0000-0002-8886-9151
dc.contributor.authorBoğaz Özışık, Havva
dc.contributor.authorÇolako?lu, Kemal
dc.contributor.authorSürücü, Gökhan
dc.contributor.authorÖzışık, Hacı
dc.date.accessioned13.07.201910:50:10
dc.date.accessioned2019-07-29T19:27:52Z
dc.date.available13.07.201910:50:10
dc.date.available2019-07-29T19:27:52Z
dc.date.issued2011
dc.departmentFen-Edebiyat Fakültesi
dc.description.abstractThe first-principles calculations based on the density-functional theory have been performed using both the generalized-gradient approximation (GGA) and the local-density approximation (LDA) to investigate many physical properties of NaIn and NaTl compounds. Specifically, the structural (lattice constant, bulk modulus, pressure derivative of bulk modulus, phase transition pressure (P-t)), mechanical (second-order elastic constants (C-ij), Young's modulus, isotropic shear modulus, Zener anisotropy factor, Poisson's ratio, sound velocities), thermo dynamical (cohesive energy, formation enthalpy, Debye temperature), and the vibrational properties (phonon dispersion curves and one-phonon density of states) are calculated and compared with the available experimental and other theoretical data. Also, we have presented the temperature variations of various thermo dynamical properties such as free energy, internal energy, entropy and heat capacity for the same compounds.
dc.description.sponsorshipGazi University Research Project Unit [05/2009-55]
dc.description.sponsorshipThis work is supported by Gazi University Research Project Unit under Project No. 05/2009-55.
dc.identifier.doi10.1016/j.commatsci.2010.11.003
dc.identifier.endpage1076en_US
dc.identifier.issn0927-0256
dc.identifier.issn1879-0801
dc.identifier.issue3en_US
dc.identifier.scopusqualityQ1
dc.identifier.startpage1070en_US
dc.identifier.urihttps://doi.org/10.1016/j.commatsci.2010.11.003
dc.identifier.urihttps://hdl.handle.net/20.500.12451/5946
dc.identifier.volume50en_US
dc.identifier.wosWOS:000287167500036
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherELSEVIER SCIENCE BV
dc.relation.ispartofCOMPUTATIONAL MATERIALS SCIENCE
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/embargoedAccess
dc.subjectNaIn
dc.subjectNaTl
dc.subjectMechanical Properties
dc.subjectLattice Dynamical Properties
dc.titleStructural and lattice dynamical properties of Zintl NaIn and NaTl compounds
dc.typeArticle

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