Journal of Chemical Physics, Vol.110, No.3, 1767-1773, 1999
Correlation and dimerization effects on the physical behavior of the NR4[Ni(dmit)2]2 charge transfer salts: A density matrix renormalization group study of the quarter-filling t-J model
The present work studies the quasi-one-dimensional Ni(dmit)(2)-based compounds within a correlated model. More specifically, we focus our attention on the composed influence of the electronic dimerization-factor and the repulsion, on the transport properties and the localization of the electronic density in the ground-state. Those properties are studied through the computation of the charge gaps (difference between the ionization potential and the electro-affinity, IP-EA) and the long- and short-bond orders of an infinite quarter-filled chain within a t-J(t, U) model. The comparison between the computed gaps and the experimental activation energy of the semiconductor NH2Me2[Ni(dmit)(2)](2) allows us to estimate the on- site electronic repulsion of the Ni(dmit)(2) molecule to 1.16 eV.