Oliver Schilter, Alain Vaucher, et al.
Digital Discovery
We performed first principles calculations using the projector augmented wave method in order to get a clear description at a microscopic level of the electronic distribution far from the transition for TTF-2,5Cl2BQ. Our calculations predict for the first time a low-symmetry structure (ground state) of this compound. We relate them to a simple tight-binding scheme which allows us to discuss the pertinence of the one-dimensional models used to study the phase transitions in this class of materials. Copyright © 1998 Elsevier Science B.V.
Oliver Schilter, Alain Vaucher, et al.
Digital Discovery
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MRS Fall Meeting 2020
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