Abstract.
The incommensurate composite systems M14Cu24O41 (M = Ca, Sr, La) are based on two fundamental structural units: CuO2 chains and Cu2O3 ladders. We present electronic structure calculations within density functional theory in order to address the interrelations between chains and ladders. The calculations account for the details of the crystal structure by means of a unit cell comprising 10 chain and 7 ladder units. It turns out that chains and ladders can be treated independently, which allows us to introduce a model system based on a reduced unit cell. For the CuO2 chains, we find two characteristic bands at the Fermi energy. Tight binding fits yield nearest and next-nearest neighbour interactions of the same order of magnitude.
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Schwingenschlögl, U., Schuster, C. Electronic structure of spin-chain compounds: common features. Eur. Phys. J. B 55, 43–47 (2007). https://doi.org/10.1140/epjb/e2007-00040-8
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DOI: https://doi.org/10.1140/epjb/e2007-00040-8