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Journal of Electron Microscopy Advance Access originally published online on August 25, 2005
Journal of Electron Microscopy 2005 54(3):293-298; 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@oxfordjournals.org

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

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

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

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

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

Received     30 November 2004, accepted 16 February 2005



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