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

I S Rodina et al 2009 J. Phys.: Conf. Ser. 190 012181 (4pp)   doi: 10.1088/1742-6596/190/1/012181  Help

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I S Rodina1, A N Kravtsova1, M A Soldatov1, A V Soldatov1 and A J Berry2
1 Southern Federal University, Sorge str. 5, 344090 Rostov-on-Don, Russia
2 Imperial College, SW7 2AZ London, England, UK
E-mail: irodina@inbox.ru

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.

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