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NaV_2O_5 as a quarter-filled ladder compound

H. Smolinski·C. Gros·W. Weber·U. Peuchert·G. Roth·M. Weiden·C. Geibel
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Abstract

A new X-ray diffraction study of the one-dimensional spin-Peierls compound α-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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H. Smolinski, C. Gros, W. Weber, U. Peuchert, G. Roth, M. Weiden, C. Geibel. 1998-04-08. NaV_2O_5 as a quarter-filled ladder compound. https://doi.org/10.1103/physrevlett.80.5164

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