Band picture of the spin-Peierls cuprate CuGeO3

The electronic structure for the cuprate CuGeO3 has been studied by the generalization of the local-density-approximation method for the systems with strong Coulomb correlations. The stable insulating antiferromagnetic solution with an energy gap of similar to 3.02 eV and a magnetic moment of 0.89 mu(B) is obtained. According to our results the strong copper on-site Coulomb interaction of U = 9.66 eV is the most important quantity for the gap opening in this inorganic spin-Peierls compound