COULOMB CORRELATED BAND-STRUCTURE OF ONE-DIMENSIONAL SRCUO2

The spin-restricted, spin-polarized, and LDA-I-U fully self-consistent linear muffin-tin orbital band structure for the ''one-leg ladder'' c ompound SrCuO2 has been studied. An extremely small band gap solution with negligible magnetic moment on Cu sites is obtained in the framewo rk of the LSDA method. On the other hand, the LDA+U method has produce d the insulating antiferromagnetic solution with an energy gap of 1.63 eV and a magnetic moment of 0.89 mu(B). The standard LDA and LSDA SrC uO2 bands around the Fermi level are so similar to the recently discov ered spin-Peierls inorganic compound CuGeO3 that one could perhaps exp ect the appearance of the same type of phase transition in orthorhombi c strontium copper oxide SrCuO2. (C) 1998 Elsevier Science Ltd. All ri ghts reserved.