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