First principles LDA+U and GGA+U study of HfO2: Dependence on the effective U parameter

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dc.contributor.authorÇiftçi, Yasemin Ö.
dc.contributor.authorErgün, A.H.
dc.contributor.authorÇolakoglu, K.
dc.contributor.authorDeligöz, Engin
dc.date.accessioned13.07.201910:50:10
dc.date.accessioned2019-07-16T08:22:32Z
dc.date.available13.07.201910:50:10
dc.date.available2019-07-16T08:22:32Z
dc.date.issued2014
dc.departmentSabire Yazıcı Fen Edebiyat Fakültesi
dc.description.abstractWe have performed first-principles calculations of the structural, electronic, mechanical, and vibrational properties of HfO2 based on the density functional theory with Local Density Approximation (LDA), Generalized Gradient Approximation(GGA), the LDA + U and GGA+U approaches based on the density functional theory (DFT). In orderd to describe precisely the strong on-site Coulomb repulsion among the localized Hf 5d electrons, we adopt the LDA+U and GGA+U formalism for the exchange correlation term. For the total-energy calculation we have used the projected augmented plane-wave (PAW) implementation of the Vienna Ab initio Simulation Package (VASP). The dependence of selected properties of this material on the effective U parameter has been investigated in detail. We have used to examine structure parameter in Fluorite(C1) structure of HfO2. The equilibrium geometries, the total and partial densities of states, elastic constants, elastic moduli, Poisson's ratio, Zener anisotropy factor, Young's modulus and shear modulus and phonon dispersion curves for this material are systematically investigated and analyzed in comparison with experiments and previous calculations. We show for the first time that the addition of an on-site Hubbard repulsion term to the LDA and GGA leads to improved agreement between calculated and experimental values of structural and electronic properties, except for elastic properties.
dc.identifier.endpage636en_US
dc.identifier.issn1303-9709
dc.identifier.issue1en_US
dc.identifier.scopusqualityQ2
dc.identifier.startpage627en_US
dc.identifier.urihttps://hdl.handle.net/20.500.12451/2584
dc.identifier.volume27en_US
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherGazi Üniversitesi
dc.relation.ispartofGazi University Journal of Science
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectElectronic Structure
dc.subjectFirst-principles Calculation
dc.subjectHafnia
dc.subjectMechanical Properties
dc.subjectPhonon Dispersion
dc.titleFirst principles LDA+U and GGA+U study of HfO2: Dependence on the effective U parameter
dc.typeArticle

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