Structural, electronic, elastic and vibrational properties of BiAlO3: A first principles study

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dc.contributor.authorKöro?lu, Ulaş
dc.contributor.authorÇabuk, Süleyman
dc.contributor.authorDeligöz, Engin
dc.date.accessioned13.07.201910:50:10
dc.date.accessioned2019-07-29T19:26:53Z
dc.date.available13.07.201910:50:10
dc.date.available2019-07-29T19:26:53Z
dc.date.issued2013
dc.departmentFen-Edebiyat Fakültesi
dc.description.abstractWe present a study of the structural, electronic, elastic and vibrational properties of the rhombohedral BiAlO3 structure within the local density approximation of density functional theory using norm-conserving pseudopotentials. The calculated equilibrium lattice constant, angle and atomic position are in reasonable agreement with the available experimental and theoretical dates. Based on the elastic constants and their related parameters, the crystal mechanical stability have been discussed. The elastic constants for BiAlO3 are also needed to completely determine its elastic properties including polycrystalline bulk, shear and Young's moduli, Poisson's ratio and the elastic anisotropy. Energy band structure shows that the rhombohedral BiAlO3 has an indirect band gap between D and U-D symmetry points. We compute Born effective charge tensor, which is found to be quite anisotropic of Bi and O atoms. BiAlO3 have been studied by applying the direct method and deriving the phonon dispersion relations which include the longitudinal/transverse optical phonon mode splitting. In the rhombohedral phase the phonon dispersion curves show a soft mode between X and U-point. This soft mode leads to the observed rhombo-hedral-cubic phase transition. The results are compared with the previous calculations and available experimental data. Crown Copyright
dc.description.sponsorshipCukurova University [FEF2011D13, FEF2010BAP8]
dc.description.sponsorshipThis work supported by Cukurova University under Project Number FEF2011D13 and FEF2010BAP8. The authors are grateful to SIESTA group that we used in our computations.
dc.identifier.doi10.1016/j.jallcom.2013.05.158
dc.identifier.endpage525en_US
dc.identifier.issn0925-8388
dc.identifier.issn1873-4669
dc.identifier.scopusqualityQ1
dc.identifier.startpage520en_US
dc.identifier.urihttps://doi.org/10.1016/j.jallcom.2013.05.158
dc.identifier.urihttps://hdl.handle.net/20.500.12451/5733
dc.identifier.volume574en_US
dc.identifier.wosWOS:000321749600084
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier Science Sa
dc.relation.ispartofJournal of Alloys and Compounds
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/embargoedAccess
dc.subjectBiAlO3
dc.subjectDensity Functional Theory
dc.subjectElastic Constants
dc.subjectPhonon Dispersion Curve
dc.subjectElectronic Structure
dc.titleStructural, electronic, elastic and vibrational properties of BiAlO3: A first principles study
dc.typeArticle

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