Ab initio evaluation of the charge ordering in alpha'NaV2O5.
We report ab initio calculations of the charge ordering in alpha'NaV2O5 using large configurations interaction methods on embedded fragments. Our major result is that the 2p(y) electrons of the bridging oxygen of the rungs present a very strong magnetic character and should thus be explicitly considered in any relevant effective model. The most striking consequence of this result is that the spin and charge ordering differ substantially, as differ the experimental results depending on whether they are sensitive to the spin or charge density.
Suaud
Nicolas
N
Laboratoire de Chimie Quantique et Physique Moléculaire, Unité Mixte de Recherche 5626 du CNRS, 118 route de Narbonne, F-31062 Toulouse, France.
Lepetit
Marie-Bernadette
MB