Full configuration interaction study of the metal-insulator transition in model systems: LiN linear chains (N=2,4,6,8).
The precursor of the metal-insulator transition is studied at ab initio level in linear chains of equally spaced lithium atoms. In particular, full configuration interaction calculations (up to 1 x 10(9) determinants) are performed, in order to take into account the different nature of the wave function at different internuclear distances. Several indicators of the Metal-Insulator transition (minimum of the energy gap, maximum of the localization tensor or of the polarizability) are considered and discussed. It is shown that the different indicators give concordant results, showing a rapid change in the nature of the wave function at an internuclear distance of about 7 bohrs.
Vetere
Valentina
V
Laboratoire de Chimie et Physique Quantiques, Université de Toulouse et CNRS, 118 Route de Narbonne, F-31062 Toulouse Cedex, France.
Monari
Antonio
A
Bendazzoli
Gian Luigi
GL
Evangelisti
Stefano
S
Paulus
Beate
B