Correlation and Dimerization Effects on the Physical Behavior of the NR4 [Ni(dmit)2]2 Charge Transfer Salts : A DMRG Study of the Quarter-Filling t-J Model
Abstract
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 1.16eV.
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