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Origin of the insulating state in NaCuO2

Nimkar, S and Shanthi, N and Sarma, DD (1994) Origin of the insulating state in NaCuO2. In: Proceedings of the Indian Academy of Sciences - Chemical Sciences, 106 (2). pp. 393-405.

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We study the electronic structure of NaCuO2 by analysing experimental core level photoemission and X-ray absorption spectra using a cluster as well as an Anderson impurity Hamiltonian including the band structure of the oxygen sublattice. We show that the X-ray absorption results unambiguously establish a negative value of the charge transfer energy, A. Further, mean-field calculations for the edge-shared one-dimensional CuO2 lattice of NaCuO2 within the multiband Hubbard Hamiltonian show that the origin of the insulating nature lies in the band structure rather than in the correlation effects. LMTO-ASA band structure calculations suggest that NaCuO2 is an insulator with a gap of around 1 eV.

Item Type: Journal Article
Publication: Proceedings of the Indian Academy of Sciences - Chemical Sciences
Publisher: Indian Academy of Sciences
Additional Information: Copyright of this article belongs to Indian Academy of Sciences.
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Division of Physical & Mathematical Sciences > Physics
Date Deposited: 31 May 2011 05:49
Last Modified: 31 May 2011 05:49
URI: http://eprints.iisc.ac.in/id/eprint/36671

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