NaV_2O_5 as a quarter-filled ladder compound

Details NaV_2O_5 as a quarter-filled ladder compound NaV_2O_5 as a quarter-filled ladder compound

1998-01-27

arxiv.org/abs/cond-mat/9801276v2

Phys. Rev. Lett. Vol. 80, 5164 (1998)

Physics

Condensed Matter

Final version for PRL, value of U corrected

Scientific paper

10.1103/PhysRevLett.80.5164

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.

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