Modeling the electronic behavior of $\gamma$-LiV2O5: a microscopic study

Abstract

We determine the electronic structure of the one-dimensional spin-1/2 Heisenberg compound $\gamma$-LiV${}_2$O${}_5$, 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 ${\alpha }^{\prime }$-NaV${}_2$O${}_5$.

Final version. To appear in Phys. Rev. Lett

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