F+s and F+s(OH-) defect centers at the MgO(100) surface: cluster and periodic calculations
- Author
- MENETREY, Marion1 ; MARKOVITS, Alexis1 ; MINOT, Christian1 ; DEL VITTO, Annalisa2 ; PACCHIONI, Gianfranco2
[1] Laboratoire de Chimie Théorique, Université de Paris VI, 75252 Paris, France
[2] Dipartmento di Scienza dei Materiali, Istituto Nazionale per la Fisica della Materia, Università di Milano-Bicocca, Via R. Cozzi, 53 20125, Milano, Italy - Source
Surface science. 2004, Vol 549, Num 3, pp 294-304, 11 p ; ref : 49 ref
- Publisher
- Elsevier Science, Amsterdam
/
Elsevier Science, Lausanne
/
Elsevier Science, New York, NY
- Publication country
- Netherlands
- Document type
- Article
- Language
- English
- Keyword (fr)
- Calcul ab initio Densité lacune Défaut surface Etat électronique surface Etude théorique Face cristalline Magnésium oxyde Méthode fonctionnelle densité Méthode pseudopotentiel Potentiel surface Structure électronique Travail sortie Métal alcalinoterreux Composé
- Keyword (en)
- Ab initio calculations Vacancy density Surface defect Surface electron state Theoretical study Crystal faces Magnesium oxides Density functional method Pseudopotential methods Surface potential Electronic structure Work functions Alkaline earth metals Compounds
- Keyword (es)
- Densidad vacuidad Defecto superficie Estado electrónico superficie Compuesto
- Classification
- Pascal
- 001 Exact sciences and technology / 001B Physics / 001B60 Condensed matter: structure, mechanical and thermal properties / 001B60H Surfaces and interfaces; thin films and whiskers (structure and nonelectronic properties) / 001B60H35 Solid surfaces and solid-solid interfaces / 001B60H35D Composition; defects and impurities
- Pascal
- 001 Exact sciences and technology / 001B Physics / 001B70 Condensed matter: electronic structure, electrical, magnetic, and optical properties / 001B70C Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures / 001B70C20 Surface and interface electron states / 001B70C20A Surface states, band structure, electron density of states
- Discipline
- 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
- 15478581
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.2003.12.008 
https://dx.doi.org/10.1016/j.susc.2003.12.008
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