Nonlocal XANES pre-edge feature of FeTiO3 ilmenite-type at Ti and Fe K-edge
Date
2020
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Elsevier Ltd
Journal Title
Nonlocal XANES pre-edge feature of FeTiO3 ilmenite-type at Ti and Fe K-edge
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Abstract
The pre-K-edge feature of Ti and Fe XANES of ilmenite FeTiO3 were investigated. The electronic structure of FeTiO3 was examined based on the partial density of electronic state distribution on both local and nonlocal atoms. A strong contribution of nonlocal metal-metal intervalence electronic states of Ti and Fe pre-K-edge was observed in X-ray absorption near-edge structure (XANES) measurement. This observation agrees well with the calculated local state density. The nonlocal excitation transitions in the pre-edge feature contribute to local pre-K-edge at both Ti and Fe. Ti pre-K-edge consists of highly hybridized Ti-3d(t2g) with a small part of dipole-allowed 4p and a small 4s density transition state feature which is predominated by nonlocal of Fe-3d mixed with 4p state delocalized via O-2p as the main component peak. The peak feature at Ti-3d(eg) energy state is assigned to hybridization of Ti-3d(eg) and Ti-4p state contributed with nonlocal of the hybridized Fe-sp and the Ti-pd state. Fe pre-K-edge shows two main prominent transition peaks of hybridized Fe-pd state and the delocalized local Fe-sp with nonlocal Ti-3d(t2g) and 4p mixing states centered at 7112.38 and 7116.48 eV, respectively. The local and nonlocal excited transition energy states and density of both Ti pre-K-edge and Fe pre-K-edge features are corresponded with each other through the O-2p state transition pathway. © 2020 Elsevier Ltd
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Radiation Physics and Chemistry