Correlation and Dimerization Effects on the Physical Behavior of the $NR_4 [Ni(dmit)_2]_2$ Charge Transfer Salts : A DMRG Study of the Quarter-Filling t-J Model

TL;DR

This study investigates how electronic dimerization and repulsion influence transport and localization in $Ni(dmit)_2$-based compounds using a $t-J$ model and DMRG, providing insights into their ground-state properties.

Contribution

It introduces a detailed analysis of the effects of dimerization and electronic repulsion on physical properties of $Ni(dmit)_2$ salts using a quarter-filled $t-J$ model with DMRG.

Findings

Estimated on-site repulsion of $Ni(dmit)_2$ molecule as 1.16 eV.

Computed charge gaps align with experimental activation energy.

Demonstrated the impact of dimerization on electronic localization.

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 $NH_2Me_2 [Ni(dmit)_2]_2$ allows us to estimate the on-site electronic repulsion of the $Ni(dmit)_2$ molecule to $1.16eV$.