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arXiv · 1006.2612

High pressure evolution of Fe$_{2}$O$_{3}$ electronic structure revealed by X-ray absorption

Shibing Wang·Wendy L. Mao·Adam P. Sorini·Cheng-Chien Chen·Thomas P. Devereaux·Yang Ding·Yuming Xiao·Paul Chow·Nozomu Hiraoka·Hirofumi Ishii·Yong Q. Cai·Chi-Chang Kao
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Abstract

We report the first high pressure measurement of the Fe K-edge in hematite (Fe$_2$O$_3$) by X-ray absorption spectroscopy in partial fluorescence yield geometry. The pressure-induced evolution of the electronic structure as Fe$_2$O$_3$ transforms from a high-spin insulator to a low-spin metal is reflected in the x-ray absorption pre-edge. The crystal field splitting energy was found to increase monotonically with pressure up to 48 GPa, above which a series of phase transitions occur. Atomic multiplet, cluster diagonalization, and density-functional calculations were performed to simulate the pre-edge absorption spectra, showing good qualitative agreement with the measurements. The mechanism for the pressure-induced phase transitions of Fe$_2$O$_3$ is discussed and it is shown that ligand hybridization significantly reduces the critical high-spin/low-spin pressure.

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Shibing Wang, Wendy L. Mao, Adam P. Sorini, Cheng-Chien Chen, Thomas P. Devereaux, Yang Ding, Yuming Xiao, Paul Chow, Nozomu Hiraoka, Hirofumi Ishii, Yong Q. Cai, Chi-Chang Kao. 2010-11-24. High pressure evolution of Fe$_{2}$O$_{3}$ electronic structure revealed by X-ray absorption. https://doi.org/10.1103/physrevb.82.144428

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