0000000000605961

AUTHOR

Annette Bussmann-holder

showing 2 related works from this author

Local structure of A-atom in ABO3 perovskites studies by RMC-EXAFS

2020

The measurements of Sr K-edge XAFS were performed under the approval of Proposal No. 97G042 of Photon Factory (KEK) and partially supported by the Research Grants of Hirosaki University. This work was supported by Bruce Ravel providing data for BTO. Boby Joseph acknowledges IISc Bangalore and ICTP Trieste for financial support through the award of the IISc-ICTP fellowship.

Correlation effectsDiffractionX-ray absorption spectroscopyRadiationMaterials scienceExtended X-ray absorption fine structureAbsorption spectroscopy010308 nuclear & particles physicsReverse Monte CarloExtended X-ray absorption fine structure (EXAFS)01 natural sciencesMolecular physicsSpectral line030218 nuclear medicine & medical imagingCondensed Matter::Materials Science03 medical and health sciences0302 clinical medicine0103 physical sciencesAtom:NATURAL SCIENCES:Physics [Research Subject Categories]PerovskitesReverse Monte CarloSpectroscopyX-ray absorption near edge structure (XANES)Radiation Physics and Chemistry
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A Comparative Ab Initio Thermodynamic Study of Oxygen Vacancies in ZnO and SrTiO3: Emphasis on Phonon Contribution

2013

Using a hybrid Hartree–Fock (HF)-DFT method combined with LCAO basis set and periodic supercell approach, the atomic, electronic structure and phonon properties of oxygen vacancies in ZnO and SrTiO3 were calculated and compared. The important role of a ghost basis function centered at the vacant site and defect spin state for SrTiO3 is discussed. It is shown that the use of hybrid functionals is vital for correct reproduction of defects basic properties. The Gibbs free energy of formation of oxygen vacancies and their considerable temperature dependence has been compared for the two oxides. These calculations were based on the polarizability model for the soft mode temperature behavior in S…

Condensed matter physicsChemistryAb initioElectronic structureSurfaces Coatings and FilmsElectronic Optical and Magnetic MaterialsHybrid functionalGibbs free energyCondensed Matter::Materials Sciencesymbols.namesakeGeneral EnergyLinear combination of atomic orbitalsPolarizabilityPhysics::Atomic and Molecular ClustersSupercell (crystal)symbolsPhysics::Chemical PhysicsPhysical and Theoretical ChemistryBasis setThe Journal of Physical Chemistry C
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