Electron paramagnetic resonance and scanning tunneling microscopy investigations on the formation of F(+) and F(0) Color centers on the surface of thin MgO(001) films.

The formation of surface color centers (F(S) centers) by electron bombardment of thin MgO(001) films is investigated using electron paramagnetic resonance and low-temperature scanning tunneling microscopy. At low electron doses both techniques indicate the formation of singly occupied color centers (F(S)(+)), whereas at high electron doses the doubly occupied type (F(S)(0)) is dominant. It is suggested that with increasing electron dose F(S)(+) centers are transformed into F(S)(0). Tunneling spectra of individual F(S)(0) centers reveal a large distribution of energetic positions of occupied and unoccupied states, which is caused by local variations of the coordination number of the defects and explains the broad signals usually detected with integrating spectroscopic techniques.

Density-functional model cluster studies of EPR g tensors of Fs+ centers on the surface of MgO.

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 Deltag identical with 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 Deltag. 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.

Geometric characterization of a singly charged oxygen vacancy on a single-crystalline MgO(001) film by electron paramagnetic resonance spectroscopy.

Electron paramagnetic resonance spectra of singly charged surface oxygen vacancies (F or color centers) formed by electron bombardment on a single-crystalline MgO film under UHV conditions are reported. The embedding of the defect in a well-defined geometrical environment allows not only for the determination of the magnetic quantities but also, in conjunction with STM studies, for the geometrical assignment of the observed signal to color centers located on the edges of the MgO film.