Influence of the muffin-tin approximation on the simulation of titanium K-edge X-ray absorption spectra of TiO(2) (rutile and anatase phases)

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Influence of the muffin-tin approximation on the simulation of titanium K-edge X-ray absorption spectra of TiO(2) (rutile and anatase phases)

Kravtsova, A N; Soldatov, A V; Nachtegaal, M; Tew, M W; Van Bokhoven, J.A.

Physica. B, Condensed matter, 01/2010, Volume: 405, Issue: 2

Journal Article

X-Ray absorption near-edge structure (XANES) spectra at the Ti K-edge of TiO(2) (rutile and anatase phases) have been analyzed. Theoretical analyses of the experimental data have been performed on the basis of both real-space full multiple scattering theory with muffin-tin approximation for potential shape and full-potential (beyond muffin-tin approximation) finite difference method. A full potential is required to satisfactorily reproduce experimental Ti K-edge XANES spectra in the TiO(2).

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Kravtsova, A N | Soldatov, A V | Nachtegaal, M | Tew, M W | Van Bokhoven, J.A.

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