NaV_2O_5 as a quarter-filled ladder compound

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.

Final version for PRL, value of U corrected

References in corpus (4)

• Surprises on the Way from 1D to 2D Quantum Magnets: the Novel Ladder Materials
• Weak Coupling Phase Diagram of the Two Chain Hubbard Model
• Experimental evidence for a spin-Peierls-transition in ${\alpha }^{\prime }-Na{V}_2{O}_5$
• Magnetic properties of NaV2O5, a one-dimensional spin 1/2 antiferromagnet with finite chains

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