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NaV2O5 as a Quarter-Filled Ladder Compound

MPG-Autoren
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Weiden,  M.
Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Geibel,  C.
Christoph Geibel, Physics of Quantum Materials, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Zitation

Smolinski, H., Gros, C., Weber, W., Peuchert, U., Roth, G., Weiden, M., et al. (1998). NaV2O5 as a Quarter-Filled Ladder Compound. Physical Review Letters, 80, 5164-5167. doi:10.1103/PhysRevLett.80.5164.


Zitierlink: http://hdl.handle.net/11858/00-001M-0000-0015-3501-F
Zusammenfassung
A new x-ray diffraction study of the one-dimensional spin-Peierls compound α′-NaV2O5 reveals a centrosymmetric (Pmmn) crystal structure with one type of V site, contrary to the previously postulated noncentrosymmetric P21mn structure with two types of V sites ( V+4 and V+5). Density-functional calculations indicate that NaV2O5 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 NaV2O5 and its magnetic properties.