Coulomb-correlated band structure of one-dimensional spin-Peierls alpha -NaV2O5
The paramagnetic, spin-polarized, and local-density approximation LDA + U rotationally invariant, fully self-consistent linear muffin-tin orbital band structure for the second inorganic spin-Peierls vanadate alpha-NaV2O5 has been calculated. A very small band-gap solution and magnetic moments on both vanadium-type atoms are obtained in the framework of local-spin-density functional approximation. The new rotationally invariant LDA + U approach has produced the insulating antiferromagnetic solution with an energy gap of 2.7 eV and a magnetic moment of 0.97 mu(beta) only on one type of vanadium atoms. These results are in agreement with experiments to a quite satisfactory degree.