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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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