HSE06 hybrid DFT reproduces the experimentally observed charge-ordered structure of κ-D3(Cat-EDT-TTF/ST)2 where GGA fails, and predicts a close-lying noncentrosymmetric phase.
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First-principles study of the charge ordered phase in $\kappa$-D$_3$(Cat-EDT-TTF/ST)$_2$: Stability of $\pi$-electron deuterium coupled ordering in hydrogen-bonded molecular conductors
HSE06 hybrid DFT reproduces the experimentally observed charge-ordered structure of κ-D3(Cat-EDT-TTF/ST)2 where GGA fails, and predicts a close-lying noncentrosymmetric phase.