We determine the electronic structure of the one-dimensional spin-1/2 Heisenberg compound γ-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 α′-NaV2O5.
@article{arxiv.cond-mat/0101282,
title = {Modeling the electronic behavior of $\gamma$-LiV2O5: a microscopic study},
author = {R. Valenti and T. Saha-Dasgupta and J. V. Alvarez and K. Pozgajcic and C. Gros},
journal= {arXiv preprint arXiv:cond-mat/0101282},
year = {2009}
}