1 research outputs found
NaV_2O_5 as a quarter-filled ladder compound
A new X-ray diffraction study of the one-dimensional spin-Peierls compound
\alpha-NaV_2O_5 reveals a centrosymmetric (Pmmn) crystal structure with one
type of V site, contrary to the previously postulated non-centrosymmetric
P2_1mn structure with two types of V sites (V^{+4} and V^{+5}). Density
functional calculations indicate that NaV_2O_5 is a quarter-filled ladder
compound with the spins carried by V-O-V molecular orbitals on the rungs of the
ladder. Estimates of the charge-transfer gap and the exchange coupling agree
well with experiment and explain the insulating behavior of NaV_2O_5 and its
magnetic properties.Comment: Final version for PRL, value of U correcte