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Density-functional model cluster studies of EPR g tensors of F-s(+) centers on the surface of MgO / C. . Di Valentin [et al.] // J. Chem. Phys. - 2006. - Vol. 124, Is. 4. - Ст. 44708, DOI 10.1063/1.2161190. - Cited References: 37
. - ISSN 0021-9606РУБ Physics, Atomic, Molecular & Chemical
Рубрики:
ELECTRONIC G-TENSORS
CORRELATION-ENERGY
MGO(001) SURFACE
OXYGEN VACANCIES
SPIN-ORBIT
G-VALUES
ATOMS
APPROXIMATION
COMPLEXES
MOLECULES
Кл.слова (ненормированные):
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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Держатели документа:
ICREA, Barcelona 08010, Spain
Univ Barcelona & Parc Cientif Barcelona, Dept Quim Fis, Barcelona 08028, Spain
Univ Barcelona & Parc Cientif Barcelona, Ctr Especial Recerca Quim Teor, Barcelona 08028, Spain
Max Planck Gesell, Fritz Haber Inst, Dept Phys Chem, D-14195 Berlin, Germany
Russian Acad Sci, Inst Chem & Chem Technol, Krasnoyarsk 660049, Russia
Univ Milan Bicocca, Dipartimento Sci Mat, I-20125 Milan, Italy
Tech Univ Munich, Dept Chem Theoret Chem, D-85747 Garching, Germany
ИХХТ СО РАН
Dipartimento di Scienza dei Materiali, Universit? degli Studi Milano-Bicocca, 20125 Milano, Italy
Institucio Catalana de Recerca i Estudis Avanats (ICREA), 08010 Barcelona, Spain
Departament de Quimica Fisisca, Centre Especial de Recerca en Quimica Teorica, Parc Cientific de Barcelona, 08028 Barcelona, Spain
Fritz-Haber Institut, Max-Planck Gesellschaft, Department of Chemical Physics, Faradayweg 4-6, D-14195 Berlin, Germany
Institute of Chemistry and Chemical Technology, Russian Academy of Sciences, 660049 Krasnoyarsk, Russian Federation
Department Chemie, Theoretische Chemie, Technische Universitat Munchen, 85747 Garching, Germany
Доп.точки доступа:
Di Valentin, C.; Neyman, K. M.; Risse, T.; Sterrer, M.; Fischbach, E.; Freund, H. J.; Nasluzov, V. A.; Pacchioni, G.; Rosch, N.
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