Theoretical investigation of tungstate crystals with point defects

Autor:	S. G. Nedilko, Yu. Hizhnyi, T. N. Nikolaenko
Rok vydání:	2007
Předmět:	Crystal chemistry.chemical_compound Crystallography Tungstate Chemistry Cluster (physics) Atomic coordinates Electronic structure Configuration interaction Condensed Matter Physics Crystallographic defect Molecular physics Electronic states
Zdroj:	physica status solidi c. 4:1217-1221
ISSN:	1610-1642 1862-6351
DOI:	10.1002/pssc.200673838
Popis:	The electronic structure of WO66––Zn2+ complex in ZnWO4 crystal is calculated by the configuration interaction method in embedded cluster approach. The dependencies of energies of the electronic states of WO66––Zn2+ centre on displacements of atomic coordinates that model vibrations of WO66– group are calculated. Spectrum of ZnWO4 crystal intrinsic emission is explained on the basis of obtained results. The influence of nearby VO and VZn vacancies on electronic structure of WO66––Zn2+ complex is studied. (© 2007 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)
Databáze:	OpenAIRE
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