Transition Metal Complexes Coupled to Vacancies in Oxides: Origin of Different Properties of Cr3+ in MgO Bounded to a 〈100〉 or 〈110〉 Mg2+ Vacancy
- Author
- ARAMBURU, J. A1 ; GARCIA-FERNANDEZ, P1 ; BARRIUSO, M. T2 ; MORENO, M1
[1] Departamento de Ciencias de la Tierra y Fisica de la Materia Condensada, Universidad de Cantabria, Avenida de los Castros s/n, 39005 Santander, Spain
[2] Departamento de Física Moderna, Universidad de Cantabria, Avenida de los Castros s/n, 39005 Santander, Spain - Source
The journal of physical chemistry. A. 2013, Vol 117, Num 47, pp 12642-12647, 6 p ; ref : 50 ref
- ISSN
- 1089-5639
- Scientific domain
- General chemistry, physical chemistry; Materials; Atomic molecular physics
- Publisher
- American Chemical Society, Washington, DC
- Publication country
- United States
- Document type
- Article
- Language
- English
- Keyword (fr)
- Addition chrome Calcul ab initio Composé binaire Etude théorique Lacune Magnésium Oxyde Matériau dopé Méthode fonctionnelle densité Potentiel électrostatique Structure cristalline Structure moléculaire 7115M MgO:Cr
- Keyword (en)
- Chromium additions Ab initio calculations Binary compounds Theoretical study Vacancies Magnesium Oxides Doped materials Density functional method Electrostatic potential Crystal structure Molecular structure
- Keyword (es)
- Potencial electrostático
- Classification
- Pascal
- 001 Exact sciences and technology / 001B Physics / 001B70 Condensed matter: electronic structure, electrical, magnetic, and optical properties / 001B70A Electron states / 001B70A15 Methods of electronic structure calculations
- Discipline
- Physics of condensed state : electronic structure, electrical, magnetic and optical properties
- Origin
- Inist-CNRS
- Database
- PASCAL
- INIST identifier
- 28074312
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
10.1021/jp409276p 
https://dx.doi.org/10.1021/jp409276p
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