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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Di Valentin C., Neyman K. M., Risse T., Sterrer M., Fischbach E., Freund H. J., Nasluzov V. A., Pacchioni G., Rosch N.
Заглавие : Density-functional model cluster studies of EPR g tensors of F-s(+) centers on the surface of MgO
Разночтения заглавия :авие SCOPUS: Density-functional model cluster studies of EPR g tensors of F s + centers on the surface of MgO
Место публикации : J. Chem. Phys.: AMER INST PHYSICS, 2006. - Vol. 124, Is. 4. - Ст.44708. - ISSN 0021-9606, DOI 10.1063/1.2161190
Примечания : Cited References: 37
Предметные рубрики: ELECTRONIC G-TENSORS
CORRELATION-ENERGY
MGO(001) SURFACE
OXYGEN VACANCIES
SPIN-ORBIT
G-VALUES
ATOMS
APPROXIMATION
COMPLEXES
MOLECULES
Ключевые слова (''Своб.индексиров.''): density-functional model cluster--single-crystalline thin films--spin-orbit interaction--anisotropy--paramagnetic resonance--single crystals--tensors--thin films--magnesium compounds
Аннотация: We report g tensors of surface color centers, so-called F-s(+) centers, of MgO calculated with two density-functional approaches using accurately embedded cluster models. In line with recent UHV measurements on single-crystalline MgO film, we determined only small g-tensor anisotropies and negative shifts Delta g equivalent to g-g(e) for all F-s(+) sites considered, namely, (001)-terrace, step, edge, and corner sites. The g values are very sensitive to the local structure of the defect: relaxation reverses the sign of Delta g. However, accounting for the spin-orbit interaction either self-consistently or perturbatively yields very similar results. In addition to the values of the tensor components, their direction with respect to the surface was determined. In contrast to edges, significant deviations from ideal C-2v symmetry were found for F-s(+) centers at steps. Recent data on single-crystalline thin films are reevaluated in the light of these results. (c) 2006 American Institute of Physics.
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