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Modeling the electronic behavior of gamma-LiV2O5: a microscopic study
R Valentí1, T Saha-Dasgupta, J V Alvarez
1Fakultät 7, Theoretische Physik, University of the Saarland, 66041 Saarbrücken, Germany.
Physical Review Letters
|June 1, 2001
Abstract:
We determine the electronic structure of the one-dimensional spin- 1 / 2 Heisenberg compound gamma-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 (alpha)'-NaV2O5.