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dc.contributor.authorÇoban, Cansu
dc.contributor.authorÇolakoğlu, Kemal
dc.contributor.authorÇiftçi, Yasemin Öztekin
dc.date.accessioned2019-10-16T11:48:12Z
dc.date.available2019-10-16T11:48:12Z
dc.date.issued2011en_US
dc.identifier.issn0254-0584
dc.identifier.issneISSN: 1879-3312
dc.identifier.urihttps://doi.org/10.1016/j.matchemphys.2010.09.024
dc.identifier.urihttps://hdl.handle.net/20.500.12462/7217
dc.descriptionÇoban, Cansu (Balikesir Author)en_US
dc.description.abstractIn this study, the calculated results of the structural, electronic, elastic, lattice dynamic, and thermodynamic properties of HoX (X = As, P) in rocksalt structure (81) are presented. Ab initio calculations were performed based on density-functional theory using the Vienna Ab initio Simulation Package (VASP). Calculated structural parameters, such as the lattice constant, bulk modulus and its pressure derivative, cohesive energy, second-order elastic constants, electronic band structures and related total and partial density of states, Zener anisotropy factor, Poisson's ratio, Young's modulus, and isotropic shear modulus are presented. In order to gain further information, we investigated the pressure and temperature dependent behavior of the volume, bulk modulus, thermal expansion coefficient, heat capacity, entropy, Debye temperature, and Gruneisen parameter over a pressure range of 0-32 GPa and a wide temperature range of 0-2000 K. The phonon frequencies and one-phonon density of states are also presented.en_US
dc.description.sponsorshipGazi University Research-Project Unit 05/2008-16en_US
dc.language.isoengen_US
dc.publisherElsevier Science Saen_US
dc.relation.isversionof10.1016/j.matchemphys.2010.09.024en_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectHoas And Hopen_US
dc.subjectElastic Propertiesen_US
dc.subjectLattice Dynamicsen_US
dc.subjectThermodynamic Propertiesen_US
dc.titleFirst principles predictions on mechanical and physical properties of HoX (X = As, P)en_US
dc.typearticleen_US
dc.relation.journalMaterials Chemistry and Physicsen_US
dc.contributor.departmentFen Edebiyat Fakültesien_US
dc.contributor.authorID0000-0003-4108-2404en_US
dc.identifier.volume125en_US
dc.identifier.issue3en_US
dc.identifier.startpage887en_US
dc.identifier.endpage894en_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US


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