Modeling the electronic behavior of gamma-LiV2O5: A microscopic study

Authors
Valenti, R Saha-Dasgupta, T Alvarez, JV Pozgajcic, K Gros, C
Citation
R. Valenti et al., Modeling the electronic behavior of gamma-LiV2O5: A microscopic study, PHYS REV L, 86(23), 2001, pp. 5381-5384
Citations number
25
Categorie Soggetti
Physics
Journal title
PHYSICAL REVIEW LETTERS
ISSN journal
00319007 → ACNP
Volume
86
Issue
23
Year of publication
2001
Pages
5381 - 5384
Database
ISI
SICI code
0031-9007(20010604)86:23<5381:MTEBOG>2.0.ZU;2-9
Abstract
We determine the electronic structure of the one-dimensional spin-1/2 Heise nberg 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 charg e ordering on the electronic structure and the magnetic behavior. We give e stimates of the basic hopping matrix elements and compare with the most stu died alpha'-NaV2O5.