Coulomb correlated band structure of one-dimensional SrCuO2

Abstract

The spin-restricted, spin-polarized, and LDA + U fully self-consistent linear muffin-tin orbital band structure for the “one-leg ladder” compound SrCuO2 has been studied. An extremely small band gap solution with negligible magnetic moment on Cu sites is obtained in the framework of the LSDA method. On the other hand, the LDA + U method has produced the insulating antiferromagnetic solution with an energy gap of 1.63 eV and a magnetic moment of 0.89 μB. The standard LDA and LSDA SrCuO2 bands around the Fermi level are so similar to the recently discovered spin-Peierls inorganic compound CuGeO3 that one could perhaps expect the appearance of the same type of phase transition in orthorhombic strontium copper oxide SrCuO2.