Ab initiopseudopotential calculation for (TMTSF)2ClO4
- 1 January 1999
- journal article
- Published by IOP Publishing in Journal of Physics: Condensed Matter
- Vol. 11 (10) , 2279-2283
- https://doi.org/10.1088/0953-8984/11/10/014
Abstract
We have investigated the electronic structure of the quasi-one-dimensional organic conductor (TMTSF)2ClO4 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.Keywords
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