Satitkovitchai, K., Pavlyukh, Y., Hübner, W.,

We show the results of ab initio embedded cluster calculations of the ground state and low-lying excited states of the 001 surface and bulk of NiO including the spin-orbit coupling effects. The calculations are performed by the COLUMBUS package using the combination of the relativistic effective core potentials and the spin-orbit operators. These effects result in the splitting of the d-d excited states. The fine structure of the 3d⁸ levels of the Ni²⁺ ion in NiO bulk and its 001 surface is resolved yielding good agreement with experimentally observed second-harmonic and optical absorption spectra. In addition, we discuss the transition electricdipole moments, which can be used for a quantitative comparison with the experimentally determined optical intensities as well as for the exploration of various ultrafast all-optical spin-switching scenarios.

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