Coulomb correlations and electronic structure of the spin-peierls cuprate CuGeO3
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The generalization of the local(-spin)-density-approximation (L(S)DA) method for the systems with strong Coulomb correlations has been applied for the calcualtion of the electronic structure for the cuprate CuGeO3. 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 for the first time. 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 first inorganic spin-Peierls compound.