Identifying the spin transition in Fe2+-rich MgSiO3 perovskite from X-ray diffraction and vibrational spectroscopy

Razvan Caracas, Haruka Ozawa, Kei Hirose, Hirofumi Ishii, Nozomu Hiraoka, Yasuo Ohishi, Naohisa Hirao

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

Based on numerical results from density-functional perturbation theory calculations, we show that the magnetic spin transition in Fe2+-rich MgSiO3 perovskite can be identified as changes in the powder X-ray diffraction (XRD) pattern and the vibrational spectra. In particular theory predicts how the symmetry breaking and the volume reduction associated with the spin transition affects both structural and vibrational properties. The XRD measurements of (Mg0.5Fe0.5)SiO3 perovskite indeed demonstrated that the new diffraction peaks and the peak broadening formed during the spin transition can be explained by the associated symmetry breaking. We also show computationally that certain vibrational peaks exhibit a shift at the transition; the Grüneisen parameters of certain modes are affected by the transition, thus bearing on the thermodynamical properties. Raman and/or infrared measurements before and after the spin transition could identify these changes.

Original languageEnglish
Pages (from-to)1270-1276
Number of pages7
JournalAmerican Mineralogist
Volume99
Issue number7
DOIs
Publication statusPublished - Jul 1 2014
Externally publishedYes

Fingerprint

Vibrational spectroscopy
perovskite
symmetry
Bearings (structural)
spectroscopy
X-ray diffraction
X ray diffraction
Vibrational spectra
diffraction
Diffraction patterns
x rays
Diffraction
perturbation
Infrared radiation
broken symmetry
vibrational spectra
diffraction patterns
perturbation theory
shift
calculation

Keywords

  • Diffration
  • Earth's lower mantle
  • Perovskite
  • Raman
  • Spin transition

ASJC Scopus subject areas

  • Geochemistry and Petrology
  • Geophysics

Cite this

Caracas, R., Ozawa, H., Hirose, K., Ishii, H., Hiraoka, N., Ohishi, Y., & Hirao, N. (2014). Identifying the spin transition in Fe2+-rich MgSiO3 perovskite from X-ray diffraction and vibrational spectroscopy. American Mineralogist, 99(7), 1270-1276. https://doi.org/10.2138/am.2014.4783

Identifying the spin transition in Fe2+-rich MgSiO3 perovskite from X-ray diffraction and vibrational spectroscopy. / Caracas, Razvan; Ozawa, Haruka; Hirose, Kei; Ishii, Hirofumi; Hiraoka, Nozomu; Ohishi, Yasuo; Hirao, Naohisa.

In: American Mineralogist, Vol. 99, No. 7, 01.07.2014, p. 1270-1276.

Research output: Contribution to journalArticle

Caracas, R, Ozawa, H, Hirose, K, Ishii, H, Hiraoka, N, Ohishi, Y & Hirao, N 2014, 'Identifying the spin transition in Fe2+-rich MgSiO3 perovskite from X-ray diffraction and vibrational spectroscopy', American Mineralogist, vol. 99, no. 7, pp. 1270-1276. https://doi.org/10.2138/am.2014.4783
Caracas, Razvan ; Ozawa, Haruka ; Hirose, Kei ; Ishii, Hirofumi ; Hiraoka, Nozomu ; Ohishi, Yasuo ; Hirao, Naohisa. / Identifying the spin transition in Fe2+-rich MgSiO3 perovskite from X-ray diffraction and vibrational spectroscopy. In: American Mineralogist. 2014 ; Vol. 99, No. 7. pp. 1270-1276.
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AU - Hiraoka, Nozomu

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AU - Hirao, Naohisa

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