Band structure of spin-Peierls cuprate CuGeO3

Abstract

The spin-restricted and spin-polarized fully self-consistent linear muffin tin orbital band calculations for cuprate CuGeO3 are presented with Cu atoms in normal and displaced positions within the orthorhombic cells. This, computationally much cheaper, approach gives practically the same one-electron bands as recent linear augmented plane wave calculations, and the same qualitative explanation for the spin-Peierls transition observed at low temperatures in this compound. New self-consistent spin-polarized calculations of CuGeO3, for some supposed antiferromagnetic order in copper chains along the orthorhombic c axis, have given very small values for magnetic moments on Cu atoms. Again the dimerization of CuO2 chains can open a band gap at EF, if the Cu displacements in neighbouring chains are out of phase.