Change search
ReferencesLink to record
Permanent link

Direct link
Hole bipolaron formation at (100) MgO/CaO epitaxial interface
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Multiscale Materials Modelling.
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.
Keyword [en]
Wave Basis-Set, Initio Molecular-Dynamics, Total-Energy Calculations, Ab-Initio, Spin Resonance, Mgo, Polaron, Oxides, Cao, Centers
National Category
Other Physics Topics
URN: urn:nbn:se:kth:diva-144540DOI: 10.1103/PhysRevB.89.125118ISI: 000333013900002ScopusID: 2-s2.0-84896950432OAI: diva2:714423
Swedish Energy AgencySwedish Research CouncilEU, European Research Council, 247062StandUp

QC 20140428

Available from: 2014-04-28 Created: 2014-04-24 Last updated: 2014-04-28Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Search in DiVA

By author/editor
Skorodumova, Natalia V.
By organisation
Multiscale Materials Modelling
In the same journal
Physical Review B. Condensed Matter and Materials Physics
Other Physics Topics

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 29 hits
ReferencesLink to record
Permanent link

Direct link