Ab initio evaluation of local effective interactions in $α^\prime NaV_2O_5$

Details Ab initio evaluation of local effective interactions in $α^\prime NaV_2O_5$ Ab initio evaluation of local effective interactions in $α^\prime NaV_2O_5$

2000-07-04

arxiv.org/abs/cond-mat/0007051v1

Phys. Rev. B 62, 402-409 (2000)

Physics

Condensed Matter

Strongly Correlated Electrons

24 pages, 5 figures

Scientific paper

10.1103/PhysRevB.62.402

We will present the numerical evaluation of the hopping and magnetic exchange integrals for a nearest-neighbor $t-J$ model of the quarter-filled $\alpha^\prime NaV_2O_5$ compound. The effective integrals are obtained from valence-spectroscopy {\em ab initio} calculations of embedded crystal fragments (two $VO_5$ 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 $\alpha^\prime NaV_2O_5$ system can be seen as a two-dimensional asymmetric triangular Heisenberg lattice where the effective sites represent delocalized $V-O-V$ rung entities supporting the magnetic electrons.

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