BAND-STRUCTURE OF SPIN-PEIERLS CUPRATE CUGEO3

The spin-restricted and spin-polarized fully self-consistent linear mu ffin tin orbital band calculations for cuprate CuGeO3 are presented wi th Cu atoms in normal and displaced positions within the orthorhombic cell. This, computationally much cheaper, approach gives practically t he same one-electron bands as recent linear augmented plane wave calcu lations, and the same qualitative explanation for the spin-Peierls tra nsition observed at low temperatures in this compound. New self-consis tent spin-polarized calculations of CuGeO3, for some supposed antiferr omagnetic order in copper chains along the orthorhombic c axis, have g iven very small values for magnetic moments on Cu atoms. Again the dim erization of CuO2 chains can open a band gap at E(F), if the Cu displa cements in neighbouring chains are out of phase.