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Journal of Electron Microscopy Advance Access published online on August 25, 2005
Journal of Electron Microscopy, doi:10.1093/jmicro/dfi041
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© The Author 2005. Published by Oxford University Press on behalf of Japanese Society of Microscopy. All rights reserved. For Permissions, please email: journals.permissions@oupjournals.org
Received November 30, 2004
Accepted February 16, 2005

Article

Theoretical electron energy-loss spectroscopy and its application in materials research

Jing Zhu 1*, Shang-Peng Gao 1, Ai-Hua Zhang 1, and Jun Yuan 1

1 Department of Materials Science and Engineering, Tsinghua University, Beijing 100084, People's Republic of China

* To whom correspondence should be addressed.
Jing Zhu, E-mail: jzhu{at}mail.tsinghua.edu.cn


  Abstract

Electron energy-loss near-edge fine structure (ELNES) of group-III nitrides is calculated using a pseudopotential plan wave method within the framework of density functional theory. Core-hole effect and supercell size influence are investigated. Based on our present and earlier work, a comprehensive understanding of theoretical ELNES application in materials research is demonstrated: interpreting experimental spectra, predicating theoretical reference spectra when reliable experimental spectra are not available, identifying ELNES-structure correlation and estimating the reliability of experimental spectra.

Keywords: EELS; ab initio calculation; core-hole effect; nitride.
Dedicated to the memory of the late John M. Cowley.
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