| Autor: |
Glawion, Sebastian, Haverkort, Maurits W., Berner, Götz, Hoinkis, Markus, Gavrila, Gianina, Kraus, Roberto, Knupfer, Martin, Sing, Michael, Claessen, Ralph |
| Rok vydání: |
2011 |
| Předmět: |
|
| Zdroj: |
J. Phys.: Condens. Matter 24, 255602 (2012) |
| Druh dokumentu: |
Working Paper |
| DOI: |
10.1088/0953-8984/24/25/255602 |
| Popis: |
We study the unoccupied electronic structure of the spin-1/2 quantum magnet TiOCl by x-ray absorption near-edge spectroscopy (XANES) at the Ti L and O K edges. Data is acquired both in total electron and fluorescence yield mode (TEY and FY, respectively). While only the latter allows to access the unconventional low-temperature spin-Peierls (SP) phase of TiOCl the signal is found to suffer from significant self-absorption in this case. Nevertheless, we conclude from FY data that effects of the SP distortion on the electronic structure are absent within experimental accuracy. The similarity of room-temperature FY and TEY data, the latter not being obscured by self-absorption, allows us to use TEY spectra for comparison with simulations. These are performed by cluster calculations in D$_{4h}$ and D$_{2h}$ symmetries using two different codes. We extract values of the crystal-field splitting (CFS) and parametrize our results in often found notations by Slater, Racah and Butler. In all cases, good agreement with published values from other studies is found. |
| Databáze: |
arXiv |
| Externí odkaz: |
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