1.
Phys Rev Lett
; 86(23): 5381-4, 2001 Jun 04.
Article
in English
| MEDLINE
| ID: mdl-11384503
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.