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.
Origin.pdf - Published Version
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|
|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|
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