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Oxygen vacancies in cubic ZrO2 nanocrystals studied by an ab initio embedded cluster method
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry.
2008 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 78, no 23, 235432- p.Article in journal (Refereed) Published
Abstract [en]

We have developed an embedded cluster method for the calculation of the electronic structure and properties of point defects in cubic ZrO2 nanocrystallites. The accuracy of the method is tested through a detailed comparison of the atomic and electronic structures of the perfect lattice and defect properties with the results of periodic calculations. The optical absorption and magnetic properties of oxygen vacancies with charge states ranging from +2 parallel to e parallel to to -2 parallel to e parallel to are calculated. Furthermore, the method can be used to study the magnetic, optical, photoluminescence, chemical, and other properties of pure and doped ZrO2 powders and their mixtures with other materials.

Place, publisher, year, edition, pages
2008. Vol. 78, no 23, 235432- p.
Keyword [en]
ab initio calculations, absorption coefficients, band structure, nanoparticles, photoluminescence, vacancies (crystal), zirconium compounds
National Category
Physical Sciences
URN: urn:nbn:se:uu:diva-137358DOI: 10.1103/PhysRevB.78.235432ISI: 000262245400118OAI: oai:DiVA.org:uu-137358DiVA: diva2:378273
Available from: 2010-12-15 Created: 2010-12-15 Last updated: 2010-12-15Bibliographically approved

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