High-Pressure Evolution of Fe2O3 Electronic Structure Revealed by X-ray Absorption

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We report the first high pressure measurement of the Fe K-edge in hematite (Fe{sub 2}O{sub 3}) by X-ray absorption spectroscopy in partial fluorescence yield geometry. The pressure-induced evolution of the electronic structure as Fe{sub 2}O{sub 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 ... continued below

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Kao, Chi-Chang August 12, 2011.

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We report the first high pressure measurement of the Fe K-edge in hematite (Fe{sub 2}O{sub 3}) by X-ray absorption spectroscopy in partial fluorescence yield geometry. The pressure-induced evolution of the electronic structure as Fe{sub 2}O{sub 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{sub 2}O{sub 3} is discussed and it is shown that ligand hybridization significantly reduces the critical high-spin/low-spin gap pressure.

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  • Journal Name: Submitted to Physical Review

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  • Report No.: SLAC-PUB-14289
  • Grant Number: AC02-76SF00515
  • Office of Scientific & Technical Information Report Number: 1022576
  • Archival Resource Key: ark:/67531/metadc832476

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  • August 12, 2011

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  • May 19, 2016, 3:16 p.m.

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  • Nov. 29, 2016, 12:36 p.m.

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Kao, Chi-Chang. High-Pressure Evolution of Fe2O3 Electronic Structure Revealed by X-ray Absorption, article, August 12, 2011; United States. (digital.library.unt.edu/ark:/67531/metadc832476/: accessed November 18, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.