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Hole bipolaron formation at (100) MgO/CaO epitaxial interface
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
2014 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 89, no 12, 125118- p.Article in journal (Refereed) Published
Abstract [en]

Hole localization accompanying the formation of a cation vacancy in bulk MgO and CaO and at the (100) MgO/CaO interface is described using the Heyd-Scuseria-Ernzerhof hybrid functionals and DFT + U method. The ground state is found to be the O-1-O-1 bipolaronic configuration both in bulk oxides and at their interfaces. The ground-state magnetic configuration is a triplet, which has an energy only about 1-2 meV lower than that of the singlet state. The one-centered O-2-O-0 bipolaron was found to be metastable with its stability being enhanced at the interfaces compared to that in bulk oxides. Possible transition between different biplaronic configurations at the interface are analyzed for chosen configurations.

Place, publisher, year, edition, pages
2014. Vol. 89, no 12, 125118- p.
National Category
Natural Sciences
Identifiers
URN: urn:nbn:se:uu:diva-223890DOI: 10.1103/PhysRevB.89.125118ISI: 000333013900002OAI: oai:DiVA.org:uu-223890DiVA: diva2:715573
Available from: 2014-05-05 Created: 2014-04-28 Last updated: 2017-12-05Bibliographically approved

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Bondarenko, NinaEriksson, OlleSkorodumova, Natalia V.

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