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- Bondarenko, NinaUppsala universitet,Materialteori (author)
Hole bipolaron formation at (100) MgO/CaO epitaxial interface
- Article/chapterEnglish2014
Publisher, publication year, extent ...
- 2014
- printrdacarrier
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- LIBRIS-ID:oai:DiVA.org:kth-144540
- https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-144540URI
- https://doi.org/10.1103/PhysRevB.89.125118DOI
- https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-223890URI
Supplementary language notes
- Language:English
- Summary in:English
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Notes
- QC 20140428
- 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.
Subject headings and genre
- NATURVETENSKAP Fysik Annan fysik hsv//swe
- NATURAL SCIENCES Physical Sciences Other Physics Topics hsv//eng
- Wave Basis-Set
- Initio Molecular-Dynamics
- Total-Energy Calculations
- Ab-Initio
- Spin Resonance
- Mgo
- Polaron
- Oxides
- Cao
- Centers
Added entries (persons, corporate bodies, meetings, titles ...)
- Eriksson, OlleUppsala universitet,Materialteori(Swepub:uu)olleerik (author)
- Skorodumova, Natalia V.Uppsala universitet,KTH,Flerskalig materialmodellering,Materialteori(Swepub:uu)nasko424 (author)
- Uppsala universitetMaterialteori (creator_code:org_t)
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- In:Physical Review B. Condensed Matter and Materials Physics89:12, s. 125118-1098-01211550-235X
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