English

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 tJt-J model of the quarter-filled αNaV2O5\alpha^\prime NaV_2O_5 compound. The effective integrals are obtained from valence-spectroscopy {\em ab initio} calculations of embedded crystal fragments (two VO5VO_5 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 αNaV2O5\alpha^\prime NaV_2O_5 system can be seen as a two-dimensional asymmetric triangular Heisenberg lattice where the effective sites represent delocalized VOVV-O-V 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