First-principle density-functional calculation of the Raman spectra of BEDT-TTF

Details First-principle density-functional calculation of the Raman spectra of BEDT-TTF First-principle density-functional calculation of the Raman spectra of BEDT-TTF

2003-10-09

arxiv.org/abs/cond-mat/0310197v1

J. Phys. IV France 114 (2004) 293

Physics

Condensed Matter

Superconductivity

3 pages, 2 figures, submitted to the proceedings of ISCOM 2003

Scientific paper

10.1051/jp4:2004114063

We present a first-principles density-functional calculation for the Raman
spectra of a neutral BEDT-TTF molecule. Our results are in excellent agreement
with experimental results. We show that a planar structure is not a stable
state of a neutral BEDT-TTF molecule. We consider three possible conformations
and discuss their relation to disorder in these systems.

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