Modeling the electronic behavior of γ-LiV2O5:: A microscopic study

We determine the electronic structure of the one-dimensional spin-1/2 Heisenberg compound gamma -LiV2O5, which has two inequivalent vanadium ions, V(1) and V(2), via density-functional calculations. We find a relative V(1)-V(2) charge;ordering of roughly: 70:30. We discuss the influence of the charge ordering on the electronic structure and the magnetic behavior. We give estimates of the basic hopping matrix elements and compare with the most studied alpha'-NaV2O5.