Calculation of d-d spectra of transition metal oxides by the method of effective crystal field in the cluster approximationстатья
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Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
Местоположение издательства:Road Town, United Kingdom
Первая страница:78
Последняя страница:83
Аннотация:The effective crystal field model was used to calculate the ground and excited states of d shells in first-row transition metal oxides. Optical absorption and electron energy loss spectra were analyzed. The calculations were performed in the cluster approximation. Cubic clusters of various sizes were used to model transition metal ions in the volume of crystals, on their (100) surfaces, and in the vicinity of oxygen vacancies. The results of calculations performed for minimum-size clusters were in close agreement with those obtained for clusters comprising 27 to 125 atoms; this agreement was attained without correcting model parameters in any way. Taking into account the influence of the Coulomb field of crystals for fairly large clusters provided agreement between calculation results and experiment.