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

Details Modeling the electronic behavior of $γ$-LiV2O5: a microscopic study Modeling the electronic behavior of $γ$-LiV2O5: a microscopic study

2001-01-18

arxiv.org/abs/cond-mat/0101282v3

Phys. Rev. Lett., 86 (2001) 5381

Physics

Condensed Matter

Final version. To appear in Phys. Rev. Lett

Scientific paper

10.1103/PhysRevLett.86.5381

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 $\alpha '$-NaV$_2$O$_5$.

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