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We study the electronic and structural properties of the low-temperatureordered phase of hydrogen-bonded molecular conductors,$\kappa$-D$_3$(Cat-EDT-TTF)$_2$ and its selenium-substituted analog$\kappa$-D$_3$(Cat-EDT-ST)$_2$, by means of first-principles density functionaltheory~(DFT) calculations. In these compounds, the charge ordering in the$\pi$-electron system is coupled with the ordering of the displacements in thedeuteriums forming the hydrogen-bond, equally shared by two oxygens in thehigh-temperature phase. While the structural optimization within the standardDFT method based on the generalized gradient approximation fails to reproducethe structural stability of the charge-ordered (CO) phase, we show that ahybrid functional of Heyd, Scuseria, and Ernzerhof can reproduce structuralcharacters of the CO phase, owing to the more localized nature of the wavefunctions. Furthermore, using the ability of the hybrid functional to predictthe electronic and structural properties, we find a stable noncentrosymmetricCO phase with another pattern of deuterium ordering.

physical review. b./physical review. b

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