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

R. Valenti·T. Saha-Dasgupta·J. V. Alvarez·K. Pozgajcic·C. Gros
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Abstract

We determine the electronic structure of the one-dimensional spin-1/2 Heisenberg compound $γ$-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 $α'$-NaV$_2$O$_5$.

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R. Valenti, T. Saha-Dasgupta, J. V. Alvarez, K. Pozgajcic, C. Gros. 2001-04-06. Modeling the electronic behavior of $γ$-LiV2O5: a microscopic study. https://doi.org/10.1103/physrevlett.86.5381

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