Eur. Phys. J. B 40, 153-165 (2004)
https://doi.org/10.1140/epjb/e2004-00254-2

Fundamental properties, localization threshold, and the Tomonaga-Luttinger behavior of electrons in nanochains

Marian Smoluchowski Institute of Physics, Jagiellonian University, Reymonta 4, 30-059 Kraków, Poland

Corresponding author: ^a ufspalek@if.uj.edu.pl

Received: 19 February 2004
Published online: 12 August 2004

Abstract

We provide a fairly complete discussion of the electronic properties of nanochains by modelling the simplest quantum nanowires within a recently proposed approach which combines the Exact Diagonalization in the Fock space with ab initio calculations (EDABI method). In particular, the microscopic parameters of the second-quantized Hamiltonian are determined, and the evolution of the system properties is traced in a systematic manner as a function of the interatomic distance (the lattice parameter, R). Both the many-particle ground state and the dynamical correlation functions are discussed within a single scheme. The principal physical results show: (i) the evolution of the electron momentum distribution and its analysis in terms of the Tomonaga-Luttinger scaling, (ii) the appearance of mixed metallic and insulating features (partial localization) for the half-filled band case, (iii) the appearence of a universal renormalized dispersion relation for the electron energy, which incorporates both the band-structure and the Hubbard-splitting features in the presence of electron interactions, and (iv) the transformation from a highly-conducting nanometallic state to the charge-ordered nanoinsulator in the quarter-filled case. The analysis is performed using the Wannier functions composed of an adjustable Gaussian 1s-like basis set, as well as includes the long-range part of the Coulomb interaction.