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

DI VALENTIN, C., Neyman, K., Risse, T., Sterrer, M., Fischbach, E., Freund, H., et al. (2006). Density-functional model cluster studies of EPR g tensors of F-s(+) centers on the surface of MgO. THE JOURNAL OF CHEMICAL PHYSICS, 124(4), 044708-1-044708-7 [10.1063/1.2161190].

Density-functional model cluster studies of EPR g tensors of F-s(+) centers on the surface of MgO

DI VALENTIN, CRISTIANA;PACCHIONI, GIANFRANCO;
2006

Abstract

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
Articolo in rivista - Articolo scientifico
ossidi, superfici, difetti, risonanza di spin elettronico, calcoli quantistici
English
2006
124
4
044708-1
044708-7
none
DI VALENTIN, C., Neyman, K., Risse, T., Sterrer, M., Fischbach, E., Freund, H., et al. (2006). Density-functional model cluster studies of EPR g tensors of F-s(+) centers on the surface of MgO. THE JOURNAL OF CHEMICAL PHYSICS, 124(4), 044708-1-044708-7 [10.1063/1.2161190].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/969
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