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We have investigated the electronic structure of the quasi-one-dimensional organic conductor (TMTSF) 2 ClO 4 by ab initio band calculation for the first time. Very anisotropic band dispersions and sheet-like Fermi surfaces are obtained. The present results are compared with previous tight-binding calculations. The overall agreement is good but some quantitative differences are observed. This work provides more accurate wave functions, which will be useful for estimating various physical properties and comparing with experimental results.
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Ishibashi et al. (1999) studied this question.
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