First-principles study of structural, elastic, electronic and vibrational properties of BiCoO3

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dc.contributor.authorKöroğlu, Ulaş
dc.contributor.authorÇabuk, Süleyman
dc.contributor.authorDeligöz, Engin
dc.date.accessioned13.07.201910:50:10
dc.date.accessioned2019-07-29T19:27:47Z
dc.date.available13.07.201910:50:10
dc.date.available2019-07-29T19:27:47Z
dc.date.issued2014
dc.departmentSabire Yazıcı Fen Edebiyat Fakültesi
dc.description.abstractWe used density functional theory (DFT) to study the structural, elastic, electronic, and lattice dynamical properties of tetragonal BiCoO3 applying the "norm-conserving" pseudopotentials within the local spin density approximation (LSDA). The calculated equilibrium lattice parameters and atomic displacements are in agreement with the available experimental and theoretical results. Moreover, the structural stability of tetragonal BiCoO3 were confirmed by the calculated elastic constants. In addition, the elastic properties of polycrystalline aggregates including bulk, shear and Young's moduli, and Poisson's ratio are also determined. The electronic band structure, total and partial density of states (DOS and PDOS) with ferromagnetic spin configuration are obtained. The results show that tetragonal BiCoO3 has an indirect band gap with both up- and down-spin configurations and its bonding behavior is of covalent nature. We compute Born effective charge (BEC) which is found to be quite anisotropic of Bi, Co and O atoms. The infrared and Raman active phonon mode frequencies at the Gamma point are found. The phonon dispersion curves exhibit imaginary frequencies which lead from the high-symmetry tetragonal phase to low-symmetry rhombohedral phase in BiCoO3. The six independent elastic constants, including bulk, shear and Young's moduli, and Poisson's ratio, complete BEC tensor and phonon dispersion relations in tetragonal BiCoO3 are predicted for the first time. Results of the calculations are compared with the existing experimental and theoretical data. (C) 2014 Elsevier Masson SAS. All rights reserved.
dc.description.sponsorshipCukurova University [FEF2011D13, FEF2010BAP8]
dc.description.sponsorshipThis work supported by Cukurova University under project number FEF2011D13 and FEF2010BAP8.
dc.identifier.doi10.1016/j.solidstatesciences.2014.04.015
dc.identifier.endpage7en_US
dc.identifier.issn1293-2558
dc.identifier.issn1873-3085
dc.identifier.scopusqualityQ1
dc.identifier.startpage1en_US
dc.identifier.urihttps://doi.org/10.1016/j.solidstatesciences.2014.04.015
dc.identifier.urihttps://hdl.handle.net/20.500.12451/5929
dc.identifier.volume34en_US
dc.identifier.wosWOS:000340337200001
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/closedAccess
dc.subjectBiCoO3
dc.subjectDensity Functional Theory
dc.subjectElastic Constants
dc.subjectPhonon Spectra
dc.subjectElectronic Properties
dc.titleFirst-principles study of structural, elastic, electronic and vibrational properties of BiCoO3
dc.typeArticle

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