Electronic and magnetic structure of CsV2O5 -: art. no. 144445

We have studied the electronic structure of the spin-gapped system CsV2O5 by means of an ab initio calculation. Our analysis and a reexamination of the susceptibility data indicate that the behavior of this system is much closer to that of an alternating spin-1/2 antiferromagnetic chain with significant inter-dimer coupling and weaker interchain couplings than that of isolated dimers as was initially proposed. Comparison to the vanadate family members alpha'-NaV2O5, gamma-LiV2O5, and isostructural compounds like (VO)(2)P2O7 is discussed.