Ab initio simulation of the short-range order structure of al ions and substitutional Fe, Cr impurities in S.S. spinel (MgAl2O4)

International Journal of Quantum Chemistry

Volumn 100, Issue 4 SPEC. ISS., 2004, Pages 567-572

  Votyakov, S L ^a   Porotnikov, A V ^a   Shchapova, Yu V ^a   Yuryeva, E I ^b   Ivanovskh, A L ^b  

^a RUSSIAN ACADEMY OF SCIENCES   (Russian Federation)

^b INSTITUTE OF SOLID STATE CHEMISTRY   (Russian Federation)

Author keywords

Electronic structure; Impurities; Lattice relaxation; S.S. Spinel; Short range order

Indexed keywords

COORDINATION REACTIONS; MAGNESIUM COMPOUNDS; POSITIVE IONS; QUANTUM THEORY; SPECTROSCOPIC ANALYSIS; STRUCTURAL ANALYSIS;

CLUSTER MODELS; SHORT-RANGE ORDER; STRUCTURAL RELAXATION; X-RAY ELECTRONICS;

ALUMINUM;

EID: 7544227529     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.20091     Document Type: Conference Paper

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