Band picture of the spin-Peierls cuprate CuGeO3
Željko V. Šljivančanin, Zoran S. Popović, Filip R. Vukajlović
DOI 10.1103/PhysRevB.56.4432 · Physical Review B
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Abstract
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 ∼3.02eV and a magnetic moment of 0.89μB is obtained. According to our results the strong copper on-site Coulomb interaction of U=9.66eV is the most important quantity for the gap opening in this inorganic spin-Peierls compound.
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