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First-principles calculation of the infrared spectrum of hematite

  • Marc Blanchard EMAIL logo , Michele Lazzeri , Francesco Mauri and Etienne Balan
Published/Copyright: April 1, 2015
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American Mineralogist
From the journal American Mineralogist Volume 93 Issue 7

Abstract

The theoretical infrared spectrum of hematite (α-Fe2O3) was computed using ab initio quantum mechanical calculations. Frequencies of the normal vibrational modes and Born effective charges were computed using the density functional theory (DFT) with and without the addition of a Hubbard U correction. The infrared reflection spectra of a single crystal of hematite were calculated as well as the infrared powder absorption spectrum using an electrostatic model that takes into account the shape of hematite particles. The theoretical behavior of the absorption bands is in agreement with experimental observations and provides a firm basis for the interpretation of the bands in term of vibrational modes. Overall, results suggest that the use of DFT + U, which is necessary to describe correctly the electronic and magnetic properties of hematite, does not improve noticeably the prediction of vibrational properties.

Keywords : Iron oxide; density functional theory; infrared spectroscopy
Received: 2007-10-4
Accepted: 2008-1-7
Published Online: 2015-4-1
Published in Print: 2008-7-1

© 2015 by Walter de Gruyter Berlin/Boston

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  1. Rietveld structure refinement of MgGeO3 post-perovskite phase to 1 Mbar
  2. High-temperature ammonium white mica from the Betic Cordillera (Spain)
  3. Synthesis and crystal structure of the feldspathoid CsAlSiO4: An open-framework silicate and potential nuclear waste disposal phase
  4. The crystal chemistry of Li in gadolinite
  5. The effect of the hedenbergitic substitution on the compressibility of jadeite
  6. The structure of monohydrocalcite and the phase composition of the beachrock deposits of Lake Butler and Lake Fellmongery, South Australia
  7. First-principles calculation of the infrared spectrum of hematite
  8. In situ observations of muscovite dissolution under alkaline conditions at 25–50 °C by AFM with an air/fluid heater system
  9. Ramanite-(Cs) and ramanite-(Rb): New cesium and rubidium pentaborate tetrahydrate minerals identified with Raman spectroscopy
  10. Pressure-temperature studies of talc plus water using X-ray diffraction
  11. Hematite and magnetite precipitates in olivine from the Sulu peridotite: A result of dehydrogenation-oxidation reaction of mantle olivine?
  12. Arsenide in a metasomatized peridotite xenolith as a constraint on arsenic behavior in the mantle wedge
  13. Multiple oxygen sites in synthetic phyllosilicates with expandable layers: 17O solid-state NMR study
  14. On the existence of a Na-deficient monoclinic trinepheline with composition Na7.85Al7.85Si8.15O32
  15. Chlorite and biotite weathering, Fe2+-rich corrensite formation, and Fe behavior under low Po₂ conditions and their implication for Precambrian weathering
  16. Structural characterization of natural UO2 at pressures up to 82 GPa and temperatures up to 2200 K
  17. Dense hydrous magnesium silicates, phase D, and superhydrous B: New structural constraints from one- and two-dimensional 29Si and 1H NMR
  18. Mid-IR bands of synthetic calcic amphiboles of tremolite-pargasite series and of natural calcic amphiboles
  19. Probing the site occupancies of Co-, Ni-, and Mn-substituted biogenic magnetite using XAS and XMCD
  20. Origin of titanite in metarodingite from the Zagros Thrust Zone, Iraq
  21. Experimental calibration of aluminum partitioning between olivine and spinel as a geothermometer
  22. Single-crystal X-ray diffraction study of CaIrO3
  23. Orthorhombic polymorph of rengeite from Ohmi region, central Japan
  24. New insights into the crystal chemistry of epididymite and eudidymite from Malosa, Malawi: A single-crystal neutron diffraction study
  25. Mechanisms of rhyolitic glass hydration below the glass transition
  26. Heat capacity and entropy of melanophlogite: Molecule-containing porosils in nature
  27. Crystal structure of glaucodot, (Co,Fe)AsS, and its relationships to marcasite and arsenopyrite
  28. Modification of gas speciation in quartz-hosted fluid inclusions by stray laser radiation during LA-ICPMS analysis
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https://doi.org/10.2138/am.2008.2813
Keywords for this article
Iron oxide; density functional theory; infrared spectroscopy

Articles in the same Issue

  1. Rietveld structure refinement of MgGeO3 post-perovskite phase to 1 Mbar
  2. High-temperature ammonium white mica from the Betic Cordillera (Spain)
  3. Synthesis and crystal structure of the feldspathoid CsAlSiO4: An open-framework silicate and potential nuclear waste disposal phase
  4. The crystal chemistry of Li in gadolinite
  5. The effect of the hedenbergitic substitution on the compressibility of jadeite
  6. The structure of monohydrocalcite and the phase composition of the beachrock deposits of Lake Butler and Lake Fellmongery, South Australia
  7. First-principles calculation of the infrared spectrum of hematite
  8. In situ observations of muscovite dissolution under alkaline conditions at 25–50 °C by AFM with an air/fluid heater system
  9. Ramanite-(Cs) and ramanite-(Rb): New cesium and rubidium pentaborate tetrahydrate minerals identified with Raman spectroscopy
  10. Pressure-temperature studies of talc plus water using X-ray diffraction
  11. Hematite and magnetite precipitates in olivine from the Sulu peridotite: A result of dehydrogenation-oxidation reaction of mantle olivine?
  12. Arsenide in a metasomatized peridotite xenolith as a constraint on arsenic behavior in the mantle wedge
  13. Multiple oxygen sites in synthetic phyllosilicates with expandable layers: 17O solid-state NMR study
  14. On the existence of a Na-deficient monoclinic trinepheline with composition Na7.85Al7.85Si8.15O32
  15. Chlorite and biotite weathering, Fe2+-rich corrensite formation, and Fe behavior under low Po₂ conditions and their implication for Precambrian weathering
  16. Structural characterization of natural UO2 at pressures up to 82 GPa and temperatures up to 2200 K
  17. Dense hydrous magnesium silicates, phase D, and superhydrous B: New structural constraints from one- and two-dimensional 29Si and 1H NMR
  18. Mid-IR bands of synthetic calcic amphiboles of tremolite-pargasite series and of natural calcic amphiboles
  19. Probing the site occupancies of Co-, Ni-, and Mn-substituted biogenic magnetite using XAS and XMCD
  20. Origin of titanite in metarodingite from the Zagros Thrust Zone, Iraq
  21. Experimental calibration of aluminum partitioning between olivine and spinel as a geothermometer
  22. Single-crystal X-ray diffraction study of CaIrO3
  23. Orthorhombic polymorph of rengeite from Ohmi region, central Japan
  24. New insights into the crystal chemistry of epididymite and eudidymite from Malosa, Malawi: A single-crystal neutron diffraction study
  25. Mechanisms of rhyolitic glass hydration below the glass transition
  26. Heat capacity and entropy of melanophlogite: Molecule-containing porosils in nature
  27. Crystal structure of glaucodot, (Co,Fe)AsS, and its relationships to marcasite and arsenopyrite
  28. Modification of gas speciation in quartz-hosted fluid inclusions by stray laser radiation during LA-ICPMS analysis
  29. A PH₂O-dependent structural phase transition in the zeolite natrolite
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