Investigation of the multiplet features of SrTiO3 in X-ray absorption spectra based on configuration interaction calculations

Wu, M.; Xin, H.L.; Wang, J.O.; Li, X.J.; Yuan, X.B.; Zeng, H.; Zheng, J.-C.; Wang, H.-Q.

doi:10.1107/S160057751800423X

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Figure 6
(a) Calculated soft X-ray absorption spectra for $[E\parallel c]$ and $[E\perp c]$ photon polarizations at different crystal field splitting values, i.e. $[\Delta_{t2g}]$ of −150, −120, −90, −60, −30, 30, 60, 90, 120 and 150 meV from top to bottom spectra and $[\Delta_{eg}]$ = $[2\Delta_{t2g}]$ . (b) Comparison of averaged energy shift of peak a₁ and b₁ for ( $[E\parallel c]$ ) and ( $[E\perp c]$ ) polarizations between the spectra calculated considering both $[\Delta_{t2g}]$ and $[\Delta_{eg}]$ values and the spectra calculated considering only the splitting of t_2g levels, i.e. $[\Delta_{t2g}]$ . (c) Comparison of averaged energy shift of peak a₂ and b₂ between the spectra calculated for both $[\Delta_{t2g}]$ and $[\Delta_{eg}]$ values and the spectra calculated considering only $[\Delta_{eg}]$ .

JOURNAL OF
SYNCHROTRON
RADIATION

ISSN: 1600-5775

Volume 25| Part 3| May 2018| Pages 777-784

https://doi.org/10.1107/S160057751800423X

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