Electronic structure of ilmenite: X-ray absorption and DFT study

I. S. Rodina; A. N. Kravtsova; M. A. Soldatov; A. V. Soldatov; A. J. Berry

doi:10.1088/1742-6596/190/1/012181

Electronic structure of ilmenite: X-ray absorption and DFT study

I. S. Rodina, A. N. Kravtsova, M. A. Soldatov, A. V. Soldatov, A. J. Berry

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Abstract

The experimental Ti K-edge X-ray absorption near edge structure (XANES) spectrum of the mineral ilmenite was recorded. The theoretical Ti K-XANES spectra of ilmenite were simulated using both the self-consistent real-space full-multiple scattering theory within the muffin-tin approximation for the potential shape and the full-potential finite difference method. The comparison of the theoretical spectra with the experimental XANES is discussed. The electronic structure of ilmenite was investigated by analyzing the distribution of the partial densities of electron states.

Original language	English
Article number	012181
Journal	Journal of Physics: Conference Series
Volume	190
DOIs	https://doi.org/10.1088/1742-6596/190/1/012181
Publication status	Published - 2009
Externally published	Yes

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title = "Electronic structure of ilmenite: X-ray absorption and DFT study",

abstract = "The experimental Ti K-edge X-ray absorption near edge structure (XANES) spectrum of the mineral ilmenite was recorded. The theoretical Ti K-XANES spectra of ilmenite were simulated using both the self-consistent real-space full-multiple scattering theory within the muffin-tin approximation for the potential shape and the full-potential finite difference method. The comparison of the theoretical spectra with the experimental XANES is discussed. The electronic structure of ilmenite was investigated by analyzing the distribution of the partial densities of electron states.",

author = "Rodina, {I. S.} and Kravtsova, {A. N.} and Soldatov, {M. A.} and Soldatov, {A. V.} and Berry, {A. J.}",

year = "2009",

doi = "10.1088/1742-6596/190/1/012181",

language = "English",

volume = "190",

journal = "Journal of Physics: Conference Series",

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T1 - Electronic structure of ilmenite

T2 - X-ray absorption and DFT study

AU - Rodina, I. S.

AU - Kravtsova, A. N.

AU - Soldatov, M. A.

AU - Soldatov, A. V.

AU - Berry, A. J.

PY - 2009

Y1 - 2009

N2 - The experimental Ti K-edge X-ray absorption near edge structure (XANES) spectrum of the mineral ilmenite was recorded. The theoretical Ti K-XANES spectra of ilmenite were simulated using both the self-consistent real-space full-multiple scattering theory within the muffin-tin approximation for the potential shape and the full-potential finite difference method. The comparison of the theoretical spectra with the experimental XANES is discussed. The electronic structure of ilmenite was investigated by analyzing the distribution of the partial densities of electron states.

AB - The experimental Ti K-edge X-ray absorption near edge structure (XANES) spectrum of the mineral ilmenite was recorded. The theoretical Ti K-XANES spectra of ilmenite were simulated using both the self-consistent real-space full-multiple scattering theory within the muffin-tin approximation for the potential shape and the full-potential finite difference method. The comparison of the theoretical spectra with the experimental XANES is discussed. The electronic structure of ilmenite was investigated by analyzing the distribution of the partial densities of electron states.

UR - http://www.scopus.com/inward/record.url?scp=73449101443&partnerID=8YFLogxK

U2 - 10.1088/1742-6596/190/1/012181

DO - 10.1088/1742-6596/190/1/012181

M3 - Article

SN - 1742-6588

VL - 190

JO - Journal of Physics: Conference Series

JF - Journal of Physics: Conference Series

M1 - 012181

ER -

Electronic structure of ilmenite: X-ray absorption and DFT study

Abstract

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