On the nature of the ground state of Cr(V) defects in YVO4: An ab initio model potential embedded-cluster study

International Journal of Quantum Chemistry

Volumn 90, Issue 2, 2002, Pages 751-758

  Pascual, José Luis ^a   Barandiarán, Zoila ^b   Seijo, Luis ^b  

^a UNIVERSIDAD AUTÓNOMA DE MADRID   (Spain)

^b INSTITUTO NICOLÁS CABRERA   (Spain)

Author keywords

Ab initio; AIMP; Defects; Embedded cluster; Embedding; Model potential; Structure

Indexed keywords

CRYSTAL DEFECTS; CRYSTAL LATTICES; ELECTRONIC STRUCTURE; GROUND STATE; PARAMAGNETIC RESONANCE; YTTRIUM COMPOUNDS;

AB INITIO MODEL POTENTIAL; CRYSTAL FIELD THEORY; ELECTRONIC STATES; EMBEDDED CLUSTER; MOLECULAR ORBITAL; OPTICAL SPECTROSCOPY; WAVEFUNCTIONS; YTTRIUM VANADATE;

CHROMATES;

EID: 0037108475     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.925     Document Type: Article

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