Band picture of the spin-Peierls cuprateCuGeO3

The electronic structure for the cuprate ${\mathrm{CuGeO}}_3$ 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 $\sim 3.02\mathrm{eV}$ and a magnetic moment of $0.89{\mu }_B$ is obtained. According to our results the strong copper on-site Coulomb interaction of $U=9.66\mathrm{}\mathrm{eV}$ is the most important quantity for the gap opening in this inorganic spin-Peierls compound.