NaV2O5as a Quarter-Filled Ladder Compound
| Autor: | Claudius Gros, Ulrich Peuchert, Georg Roth, W. Weber, Christoph Geibel, Holger Smolinski, M. Weiden |
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| Rok vydání: | 1998 |
| Předmět: | |
| Zdroj: | Physical Review Letters. 80:5164-5167 |
| ISSN: | 1079-7114 0031-9007 |
| DOI: | 10.1103/physrevlett.80.5164 |
| Popis: | A new x-ray diffraction study of the one-dimensional spin-Peierls compound ${\ensuremath{\alpha}}^{\ensuremath{'}}\ensuremath{-}\mathrm{Na}{\mathrm{V}}_{2}{\mathrm{O}}_{5}$ reveals a centrosymmetric $(\mathrm{Pmmn})$ crystal structure with one type of V site, contrary to the previously postulated noncentrosymmetric ${P2}_{1}\mathrm{mn}$ structure with two types of V sites ( ${V}^{+4}$ and ${\mathrm{V}}^{+5}$). Density-functional calculations indicate that $\mathrm{Na}{\mathrm{V}}_{2}{\mathrm{O}}_{5}$ 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 $\mathrm{Na}{\mathrm{V}}_{2}{\mathrm{O}}_{5}$ and its magnetic properties. |
| Databáze: | OpenAIRE |
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