Ab initio evaluation of local effective interactions in $\alpha^\prime NaV_2O_5$
Strongly Correlated Electrons
2009-10-31 v1
Abstract
We will present the numerical evaluation of the hopping and magnetic exchange integrals for a nearest-neighbor model of the quarter-filled compound. The effective integrals are obtained from valence-spectroscopy {\em ab initio} calculations of embedded crystal fragments (two pyramids in the different geometries corresponding to the desired parameters). We are using a large configurations interaction (CI) method, where the CI space is specifically optimized to obtain accurate energy differences. We show that the system can be seen as a two-dimensional asymmetric triangular Heisenberg lattice where the effective sites represent delocalized rung entities supporting the magnetic electrons.
Keywords
Cite
@article{arxiv.cond-mat/0007051,
title = {Ab initio evaluation of local effective interactions in $\alpha^\prime NaV_2O_5$},
author = {Nicolas Suaud and Marie-Bernadette Lepetit},
journal= {arXiv preprint arXiv:cond-mat/0007051},
year = {2009}
}
Comments
24 pages, 5 figures