Modeling the Electronic Behavior of {gamma}-LiV{sub 2} O{sub 5} : A Microscopic Study

We determine the electronic structure of the one-dimensional spin-1/2 Heisenberg compound {gamma}-LiV{sub 2}O{sub 5} , 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}{sup {prime}}-NaV {sub 2}O{sub 5} .