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  Calculation of optical and K pre-edge absorption spectra for ferrous iron of distorted sites in oxide crystals

Vercamer, V., Hunault, M. O. J. Y., Lelong, G., Haverkort, M. W., Calas, G., Arai, Y., et al. (2016). Calculation of optical and K pre-edge absorption spectra for ferrous iron of distorted sites in oxide crystals. Physical Review B, 94(24): 245115, pp. 1-15. doi:10.1103/PhysRevB.94.245115.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-002C-2F46-0 Version Permalink: http://hdl.handle.net/11858/00-001M-0000-002D-BE2D-9
Genre: Journal Article

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 Creators:
Vercamer, Vincent1, Author
Hunault, Myrtille O. J. Y.1, Author
Lelong, Gerald1, Author
Haverkort, Maurits W.2, Author              
Calas, Georges1, Author
Arai, Yusuke1, Author
Hijiya, Hiroyuki1, Author
Paulatto, Lorenzo1, Author
Brouder, Christian1, Author
Arrio, Marie-Anne1, Author
Juhin, Amelie1, Author
Affiliations:
1External Organizations, ou_persistent22              
2Maurits Haverkort, Physics of Correlated Matter, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863455              

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 Abstract: Advanced semiempirical calculations have been performed to compute simultaneously optical absorption and K pre-edge x-ray absorption spectra of Fe2+ in four distinct site symmetries found in minerals. The four symmetries, i. e., a distorted octahedron, a distorted tetrahedron, a square planar site, and a trigonal bipyramidal site, are representative of the Fe2+ sites found in crystals and glasses. A particular attention has been paid to the definition of the p-d hybridization Hamiltonian which occurs for noncentrosymmetric symmetries in order to account for electric dipole transitions. For the different sites under study, an excellent agreement between calculations and experiments was found for both optical and x-ray absorption spectra, in particular in terms of relative intensities and energy positions of electronic transitions. To our knowledge, these are the first calculations of optical absorption spectra on Fe2+ placed in such diverse site symmetries, including centrosymmetric sites. The proposed theoretical model should help to interpret the features of both the optical absorption and the K pre-edge absorption spectra of 3d transition metal ions and to go beyond the usual fingerprint interpretation.

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Language(s): eng - English
 Dates: 2016-12-072016-12-07
 Publication Status: Published in print
 Pages: -
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 Table of Contents: -
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Title: Physical Review B
  Abbreviation : Phys. Rev. B
Source Genre: Journal
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Publ. Info: Woodbury, NY : American Physical Society
Pages: - Volume / Issue: 94 (24) Sequence Number: 245115 Start / End Page: 1 - 15 Identifier: ISSN: 1098-0121
CoNE: /journals/resource/954925225008