Physics – Condensed Matter – Materials Science
Scientific paper
2002-09-30
Physics
Condensed Matter
Materials Science
RevTeX 4, 7 pages, 10 figures
Scientific paper
10.1103/PhysRevB.67.134408
Electronic structure of V$_{15}$ magnetic molecules (K$_6$ [V$_{15}$ As$_6$ O$_{42}$ (H$_2$O)] \cdot 8H$_2$O)$ has been studied using LSDA+U band structure calculations, and measurements of X-ray photoelectron (valence band, core levels) and X-ray fluorescence spectra (vanadium K$\beta_5$ and L$_{2,3}$, and oxygen K$\alpha$). Experiments confirm that vanadium ions are tetravalent in V$_{15}$, and their local atomic structure is close to that of CaV$_3$O$_7$. Comparison of experimental data with the results of electronic structure calculations show that the LSDA+U method provides a description of the electronic structure of V$_{15}$ which agrees well with experiments.
Boukhvalov Danil W.
Cherkashenko V. M.
Dobrovitski Viatcheslav V.
Finkelstein L. D.
Katsnelson Mikhail I.
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