Polarization in organic molecular crystals and charge-transfer salts
Zoltan G. Soos,a
Eugene V. Tsiperb
and Anna Painellic
aDepartment of Chemistry, Princeton University, Princeton, NJ 08544 bSchool of Computational Sciences, George Mason University, Fairfax, VA 22030 cDipartimento di Chimica GIAF, Universita di Parma and INSTM UdR Parma, 43100 Parma, Italy
Polarization in insulators is a general phenomenon that extends over
nanometer distances. Two special cases illustrate recent theoretical
progress. Polarization energies of localized charges in organic
molecular crystals exceed the bandwidth and redistribute the charge
density. A systematic treatment of electronic polarization is
summarized in the limit of zero intermolecular overlap for pentacene
crystals or thin films on metallic substrates, with special attention
to the transport gap for producing a separated electron?hole pair and
the optical dielectric tensor of the crystal. When overlap cannot be
neglected, the general formulation of polarization in extended
insulators is in terms of the exact ground state's phase. This
formulation is applied to organic charge-transfer (CT) salts whose
correlated electronic structure is described by one-dimensional
Peierls?Hubbard models. Near the Peierls instability, coupling to
lattice modes generates large peaks in the dielectric response that is
primarily due to lattice vibrations. Comparisons with experiment are
mentioned for both organic molecular crystals and CT salts.
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