Kinetic energies to analyze the experimental auger electron spectra by density functional theory calculations
- Authors: Endo K.1
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Affiliations:
- Research Institute for Science and Technology
- Issue: Vol 90, No 2 (2016)
- Pages: 390-398
- Section: Structure of Matter and Quantum Chemistry
- URL: https://journals.rcsi.science/0036-0244/article/view/167481
- DOI: https://doi.org/10.1134/S003602441513021X
- ID: 167481
Cite item
Abstract
In the Auger electron spectra (AES) simulations, we define theoretical modified kinetic energies of AES in the density functional theory (DFT) calculations. The modified kinetic energies correspond to two final-state holes at the ground state and at the transition-state in DFT calculations, respectively. This method is applied to simulate Auger electron spectra (AES) of 2nd periodic atom (Li, Be, B, C, N, O, F)-involving substances (LiF, beryllium, boron, graphite, GaN, SiO2, PTFE) by deMon DFT calculations using the model molecules of the unit cell. Experimental KVV (valence band electrons can fill K-shell core holes or be emitted during KVV-type transitions) AES of the (Li, O) atoms in the substances agree considerably well with simulation of AES obtained with the maximum kinetic energies of the atoms, while, for AES of LiF, and PTFE substance, the experimental F KVV AES is almost in accordance with the spectra from the transitionstate kinetic energy calculations.
Keywords
About the authors
Kazunaka Endo
Research Institute for Science and Technology
Author for correspondence.
Email: endo_kz@nifty.com
Japan, 1-3, Kagurazaka, Shinjuku-ku, 162-8601