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A. Toschi, P. Hansmann, G. Sangiovanni, T. Saha-Dasgupta, O. K. Andersen, K. Held:
"Spectral properties of the Mott Hubbard insulator (Cr_0.011V_0.989)₂O₃ calculated by LDA+DMFT";
Journal of Physics: Conference Series, 200 (2010), 012208.

Significant progress in the theoretical description of Mott-Hubbard metal-to-insulator transitions has been made in the last years, especially thanks to the LDA+DMFT approach (local density approximation + dynamical mean field theory). Obviously the main attention has been focused on the transition itself, as, for example, in the textbook case of the Cr-doped V2O3. As we discuss here, however, also the study of the insulating phase, characterized by the opening of a visible Mott-Hubbard gap in the spectral functions is far from being trivial: Strong-correlation effects make this phase strongly sensitive to small changes of external parameters, much more than one would expect for an insulator. In this situation, requiring a full consistency of the theoretical calculations with data from different spectroscopies may provide the most precise estimate for the local Coulomb interaction U in the LDA+DMFT approach.

http://dx.doi.org/10.1088/1742-6596/200/1/012208

https://publik.tuwien.ac.at/files/publik_186345.pdf