Microstructure and optical properties of ? - Fe2 O3 containing F-centres

Effects produced in the hematite (?-Fe2O3) crystal due to the presence of F-centre are reported in the present work. The results are based on the performed quantum-chemical modelling using the Hartree-Fock methodology. A supercell consisting of 120 atoms has been used throughout the computations. Fi...

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Autore principale: Stashans, A. (author)
Natura: article
Pubblicazione: 2010
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Accesso online:http://dspace.utpl.edu.ec/handle/123456789/18853
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