Ab-initio evaluation of local effective interactions in alpha ' NaV2O5

Authors
Lepetit, MB Suaud, N
Citation
Mb. Lepetit et N. Suaud, Ab-initio evaluation of local effective interactions in alpha ' NaV2O5, INT J MOD B, 15(10-11), 2001, pp. 1377-1380
Citations number
10
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
INTERNATIONAL JOURNAL OF MODERN PHYSICS B
ISSN journal
02179792 → ACNP
Volume
15
Issue
10-11
Year of publication
2001
Pages
1377 - 1380
Database
ISI
SICI code
0217-9792(20010510)15:10-11<1377:AEOLEI>2.0.ZU;2-Q
Abstract
We compute by means of extensive quantum chemistry methods the nearest-neig hbour effective exchange and hopping integrals for alpha' NaV2O5. We find t hat, unlike usually assumed, the system is basically a two-dimensional asym metric triangular Heisenberg lattice, where the sites represent unpaired el ectrons delocalised on the VOV rungs.