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July 1, 2024Physical review. B./Physical review. B

Raman signatures of the strong intramolecular and intermolecular charge oscillations in bis(ethylenedithio)-tetrathiafulvalene (BEDT-TTF) κ -phase salts

Alberto Girlando

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Abstract

DFT calculations of Raman intensities for (BEDT-TTF)₂⁺ dimer induces reconsideration of C=C stretching phonons assignment in κ-phase BEDT-TTF salts. A model for interdimer electron-molecular vibration coupling explains crossed-polarized Raman spectra, yielding an estimate of effective dimer Hubbard parameters. Calculations for a charge-ordered (CO) dimer show that Raman in the neglected ~1200 cm^-1 spectral region probes the CO pattern in systems undergoing a CO phase transition or fluctuating regime. In ferroelectric κ-(BEDT-TTF)₂Hg(SCN)₂Cl Raman suggests a (BEDT-TTF)₂+0.6(BEDT-TTF)₂+0.4 pattern, which is opposite to the currently accepted intradimer CO.

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Cite This Study

Alberto Girlando (2024) studied this question.

synapsesocial.com/papers/68e61df7b6db6435875afeff https://doi.org/10.1103/physrevb.110.035101

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