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

摘要

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 at) 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 Is-like basis set, as well as includes the long-range part of the Coulomb interaction.