1209.4466 (Johannes Ferber et al.)

LDA+DMFT for organic molecular crystals: spectral and optical properties
of kappa-(BEDT-TTF)2Cu[N(CN)2]Cl    [PDF]

Johannes Ferber, Kateryna Foyevtsova, Harald O. Jeschke, Roser Valenti

We present a combination of density functional theory with dynamical mean field theory to study correlation effects in organic layered charge-transfer salts. For that purpose, we propose a scheme to construct molecular Wannier functions using atomic orbitals as starting point. We compute spectral and optical properties of kappa-(BEDT-TTF)2Cu[N(CN)2]Cl and demonstrate from first principles that interdimer transitions are strongly affected by correlations, leading to a Hubbard peak in the optical conductivity, while intradimer transitions are uncorrelated, giving rise to a peak consistent with LDA predictions. We discuss our results in the context of reported infrared reflection measurements.

View original: http://arxiv.org/abs/1209.4466