Band structure of spin-Peierls cuprate CuGeO<sub>3</sub>
Z S Popovic; F R Vukajlovic; Z V Sljivancanin; Z S Popovic; Lab. for Theor. Phys., Inst. of Nucl. Sci., Belgrade, Yugoslavia; F R Vukajlovic; Lab. for Theor. Phys., Inst. of Nucl. Sci., Belgrade, Yugoslavia; Z V Sljivancanin; Lab. for Theor. Phys., Inst. of Nucl. Sci., Belgrade, Yugoslavia
Журнал:
Journal of Physics: Condensed Matter
Дата:
1995-06-05
Аннотация:
The spin-restricted and spin-polarized fully self-consistent linear muffin tin orbital band calculations for cuprate CuGeO<sub>3</sub> 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 CuGeO<sub>3</sub>, 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 CuO<sub>2</sub> chains can open a band gap at E<sub>F</sub>, if the Cu displacements in neighbouring chains are out of phase.
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