Band picture of the spin-Peierls transition in the spin-1/2 linear-chain cuprate GeCuO3
L. F. Mattheiss
DOI 10.1103/PhysRevB.49.14050 · Physical Review B
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Abstract
The results of electronic-structure calculations for GeCuO3 feature a pair of narrow (∼1 eV) half-filled, one-dimensional σ* conduction bands that originate from two edge-sharing CuO2 linear chains in the orthorhombic cell. Unusual transport properties are predicted since the confined carrier motion along the chains (at any band filling) requires tunneling through nodal charge-density regions. At the spin-Peierls transition, the dimerization of the CuO2 chains can open a band gap at EF, provided that the Cu displacements in neighboring chains are staggered.
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