J. Phys. IV France 114 (2004) 293
First-principle density-functional calculation of the Raman spectra of BEDT-TTFK. Brake1, B.J. Powell1, R.H. McKenzie1, M.R. Pederson2 and T. Baruah2, 3
1 Department of Physics, University of Queensland, Brisbane, Queensland 4072, Australia
2 Center for Computational Materials Science, Code 6390, Naval Research Laboratory, Washington, DC 20375, USA
3 Department of Physics, Georgetown University, Washington, DC 20057, USA
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.
© EDP Sciences 2004