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