Electronic structure of magnetic molecules V15: LDA+U calculations, X-ray emission and photoelectron spectra

Details Electronic structure of magnetic molecules V15: LDA+U calculations, X-ray emission and photoelectron spectra Electronic structure of magnetic molecules V15: LDA+U calculations, X-ray emission and photoelectron spectra

2002-09-30

arxiv.org/abs/cond-mat/0209665v1

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.

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