Hybrid DFT calculations of the atomic and electronic structure for ABO3 perovskite (001) surfaces
- Author
- PISKUNOV, S1 2 ; KOTOMIN, E. A2 3 ; HEIFETS, E4 ; MAIER, J3 ; EGLITIS, R. I1 ; BORSTEL, G1
[1] Fachbereich Physik, Universität Osnabrück, 49069 Osnabrück, Germany
[2] Institute of Solid State Physics, University of Latvia, Kengaraga 8, 1063 Riga, Latvia
[3] Max-Planck-Institut für Festkörperforschung, Heisenbergstrasse 1, 70569 Stuttgart, Germany
[4] California Institute of Technology, MS 139-74, Pasadena, CA 91125, United States - Source
Surface science. 2005, Vol 575, Num 1-2, pp 75-88, 14 p ; ref : 52 ref
- Publisher
- Elsevier Science, Amsterdam
/
Elsevier Science, Lausanne
/
Elsevier Science, New York, NY
- Publication country
- Netherlands
- Document type
- Article
- Language
- English
- Author keyword
- Barium titanate Density functional calculations Lead titanate Low index single crystal surfaces Strontium titanate Surface electronic phenomena Surface relaxation and reconstruction
- Keyword (fr)
- Bande valence Baryum titanate Composé minéral Distribution densité Monocristal Métal transition composé Méthode fonctionnelle densité Non stoechiométrie Perovskites Plomb titanate Reconstruction surface Relaxation structurale Strontium titanate Structure atomique Structure surface Structure électronique Titane oxyde Zone Brillouin Ba O Ti BaTiO3 O Pb Ti O Sr Ti O Ti PbTiO3 SrTiO3 TiO2
- Keyword (en)
- Valence bands Barium titanates Inorganic compounds Density distribution Monocrystals Transition element compounds Density functional method Nonstoichiometry Perovskites Lead titanates Surface reconstruction Structure relaxation Strontium titanates Atomic structure Surface structure Electronic structure Titanium oxides Brillouin zones
- Keyword (es)
- Distribución densidad Relajación estructural
- Classification
- Pascal
- 001 Exact sciences and technology / 001B Physics / 001B60 Condensed matter: structure, mechanical and thermal properties
- Pascal
- 001 Exact sciences and technology / 001B Physics / 001B70 Condensed matter: electronic structure, electrical, magnetic, and optical properties
- Pascal
- 001 Exact sciences and technology / 001B Physics / 001B80 Cross-disciplinary physics: materials science; rheology
- Discipline
- Physics and materials science Physics of condensed state : electronic structure, electrical, magnetic and optical properties Physics of condensed state : structure, mechanical and thermal properties
- Origin
- Inist-CNRS
- Database
- PASCAL
- INIST identifier
- 16449245
Sauf mention contraire ci-dessus, le contenu de cette notice bibliographique peut être utilisé dans le cadre d’une licence CC BY 4.0 Inist-CNRS / Unless otherwise stated above, the content of this bibliographic record may be used under a CC BY 4.0 licence by Inist-CNRS / A menos que se haya señalado antes, el contenido de este registro bibliográfico puede ser utilizado al amparo de una licencia CC BY 4.0 Inist-CNRS
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DOI
10.1016/j.susc.2004.11.008 
https://dx.doi.org/10.1016/j.susc.2004.11.008
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