Comparison between various calculation methods for electronic structure investigations: Discussion of chemical bonding based on electron energy-loss near edge structures
Graduate School of Engineering, Nagoya University
Abstract: To interpret core electron excitation spectra (energy-loss near edge structure: ELNES) obtained by electron energy-loss spectroscopy, it is necessary to compare the experimental ELNES with theoretical ones based on the first principle electronic structure calculations. To date a number of computer programs are open for public for the present purpose, so that even novice users are able to carry out theoretical calculations. In the present article, we introduce the fundamental principles for ELNES simulations, followed by summarizing the features and notice in use of the representative programs comparatively for discussing the chemical bonding states from the ELNES. Finally we show a case study, where theoretical ELNES for a metal oxide having different types of oxygen co-ordinations are calculated by several different methods introduced here and discuss their chemical bonding states of the real system.
Key words: chemical bonding states, first principle theoretical calculation, electron energy-loss near edge structure