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

B.J. Powell; K. Brake; M.R. Pederson; R.H. McKenzie; T. Baruah

arxiv: cond-mat/0310197 · v1 · submitted 2003-10-09 · ❄️ cond-mat.supr-con · cond-mat.mtrl-sci

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

K. Brake , B.J. Powell , R.H. McKenzie , T. Baruah , M.R. Pederson This is my paper

classification ❄️ cond-mat.supr-con cond-mat.mtrl-sci

keywords bedt-ttfcalculationdensity-functionalmoleculeneutralramanresultsspectra

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

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