Site-by-Site Electronic Structure Analysis of Al-Containing Complex Compounds Using Channeling EELS and First Principles Calculations


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Al K ELNES of oxide ceramics, which show reverse spinel and garnet structures containing two types of Al sites, are investigated site-selectively using TEM-EELS under electron channeling conditions. We applied a self-modeling curve resolution (SMCR) technique to separate a set of experimental spectra into individual spectra of individual atomic sites. The refined spectra after SMCR were in consistent with the theoretical spectra obtained by the first principles electronic structure calculations. The spectral difference of the six-coordinated aluminum between the two materials was discussed in terms of the cationic coordination.



Materials Science Forum (Volumes 561-565)

Main Theme:

Edited by:

Young Won Chang, Nack J. Kim and Chong Soo Lee




K. Tatsumi et al., "Site-by-Site Electronic Structure Analysis of Al-Containing Complex Compounds Using Channeling EELS and First Principles Calculations", Materials Science Forum, Vols. 561-565, pp. 2091-2094, 2007

Online since:

October 2007




[1] J. C. H. Spence and J. Tafto: J. Microsc. 130 (1983) 147-154.

[2] J. Tafto and O. L. Krivanek: Phys. Rev. Lett. 48 (1982) 560-563.

[3] M. Nelhiebel, P. -H. Louf, P. Schattschneider, P. Blaha, K. Schwarz, and B. Jouffrey, Phys. Rev. B 59, 12807 (1999).


[4] M.H.F. Overwijk, D. Reefman, Miron, 31 (2000) 325.

[5] S. Muto, R. C. Puetter and K. Tatsumi: J. Electron Microscopy 55 (2006) 215-223.

[6] S. Muto, K. Tatsumi, R. C. Puetter, T. Yoshida, Y. Yamamoto and Y. Sasano: J. Electron Microscopy 55 (2006) 225-230.

[7] P. Blaha, K. Schwarz, G.K.H. Madsen, D. Kvasnicka and J. Luitz, WIEN2K, An augmented plane wave + local orbitals program for calculating crystal properties, in: K. Schwarz, TU Wien (Ed. ), Austria, 2001, ISBN 3-9501031-1-2.

[8] D.A. Muller and J. Silcox, Ultramicroscopy, 184 (1996) 163.

[9] Y. Sasano, K. Tatsumi, T. Yoshida, S. Muto, G. Sasaki, K. Horibuchi, Y. Ukyo and Y. Takeuchi, 140th Japan Metal Society meeting abstract, 397 (2007).

[10] J. H. Wang, P. K. Hopke, T. M. Hancewicz and S. L. Zhang: Anal. Chimi. Acta. 476 (2003) 93-109.

[11] Y. Yamamoto, K. Tatsumi, S. Muto, Mater. Trans., in press.

[12] K. Tatsumi, S. Muto, Y. Yamamoto, H. Ikeno, S. Yoshioka and I. Tanaka: Ultramicroscopy 106 (2006) 1019-1023.