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Title: A reverse Monte Carlo method for deriving optical constants of solids from reflection electron energy-loss spectroscopy spectra

Abstract

A reverse Monte Carlo (RMC) method is developed to obtain the energy loss function (ELF) and optical constants from a measured reflection electron energy-loss spectroscopy (REELS) spectrum by an iterative Monte Carlo (MC) simulation procedure. The method combines the simulated annealing method, i.e., a Markov chain Monte Carlo (MCMC) sampling of oscillator parameters, surface and bulk excitation weighting factors, and band gap energy, with a conventional MC simulation of electron interaction with solids, which acts as a single step of MCMC sampling in this RMC method. To examine the reliability of this method, we have verified that the output data of the dielectric function are essentially independent of the initial values of the trial parameters, which is a basic property of a MCMC method. The optical constants derived for SiO{sub 2} in the energy loss range of 8-90 eV are in good agreement with other available data, and relevant bulk ELFs are checked by oscillator strength-sum and perfect-screening-sum rules. Our results show that the dielectric function can be obtained by the RMC method even with a wide range of initial trial parameters. The RMC method is thus a general and effective method for determining the optical properties of solids frommore » REELS measurements.« less

Authors:
; ;  [1];  [2];  [3]; ; ;  [4]
  1. Hefei National Laboratory for Physical Sciences at Microscale and Department of Physics, University of Science and Technology of China, 96 Jinzhai Road, Hefei, Anhui 230026, People's Republic of China (China)
  2. School of Nuclear Science and Technology, University of Science and Technology of China, 96 Jinzhai Road, Hefei, Anhui 230026, People's Republic of China (China)
  3. Centre of Physical Experiments, University of Science and Technology of China, 96 Jinzhai Road, Hefei, Anhui 230026, People's Republic of China (China)
  4. Advanced Surface Chemical Analysis Group, National Institute for Materials Science, 1-2-1 Sengen Tsukuba, Ibaraki 305-0047 (Japan)
Publication Date:
OSTI Identifier:
22162995
Resource Type:
Journal Article
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 113; Journal Issue: 21; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-8979
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ANNEALING; DIELECTRIC MATERIALS; ENERGY GAP; ENERGY LOSSES; ENERGY-LOSS SPECTROSCOPY; EXCITATION; ITERATIVE METHODS; MARKOV PROCESS; MONTE CARLO METHOD; OPTICAL PROPERTIES; OSCILLATOR STRENGTHS; OSCILLATORS; REFLECTION; SILICON OXIDES; SIMULATION; SPECTRA; SUM RULES; SURFACE ENERGY; SURFACES

Citation Formats

Da, B., Sun, Y., Ding, Z. J., Mao, S. F., Zhang, Z. M., Jin, H., Yoshikawa, H., and Tanuma, S. A reverse Monte Carlo method for deriving optical constants of solids from reflection electron energy-loss spectroscopy spectra. United States: N. p., 2013. Web. doi:10.1063/1.4809544.
Da, B., Sun, Y., Ding, Z. J., Mao, S. F., Zhang, Z. M., Jin, H., Yoshikawa, H., & Tanuma, S. A reverse Monte Carlo method for deriving optical constants of solids from reflection electron energy-loss spectroscopy spectra. United States. https://doi.org/10.1063/1.4809544
Da, B., Sun, Y., Ding, Z. J., Mao, S. F., Zhang, Z. M., Jin, H., Yoshikawa, H., and Tanuma, S. 2013. "A reverse Monte Carlo method for deriving optical constants of solids from reflection electron energy-loss spectroscopy spectra". United States. https://doi.org/10.1063/1.4809544.
@article{osti_22162995,
title = {A reverse Monte Carlo method for deriving optical constants of solids from reflection electron energy-loss spectroscopy spectra},
author = {Da, B. and Sun, Y. and Ding, Z. J. and Mao, S. F. and Zhang, Z. M. and Jin, H. and Yoshikawa, H. and Tanuma, S.},
abstractNote = {A reverse Monte Carlo (RMC) method is developed to obtain the energy loss function (ELF) and optical constants from a measured reflection electron energy-loss spectroscopy (REELS) spectrum by an iterative Monte Carlo (MC) simulation procedure. The method combines the simulated annealing method, i.e., a Markov chain Monte Carlo (MCMC) sampling of oscillator parameters, surface and bulk excitation weighting factors, and band gap energy, with a conventional MC simulation of electron interaction with solids, which acts as a single step of MCMC sampling in this RMC method. To examine the reliability of this method, we have verified that the output data of the dielectric function are essentially independent of the initial values of the trial parameters, which is a basic property of a MCMC method. The optical constants derived for SiO{sub 2} in the energy loss range of 8-90 eV are in good agreement with other available data, and relevant bulk ELFs are checked by oscillator strength-sum and perfect-screening-sum rules. Our results show that the dielectric function can be obtained by the RMC method even with a wide range of initial trial parameters. The RMC method is thus a general and effective method for determining the optical properties of solids from REELS measurements.},
doi = {10.1063/1.4809544},
url = {https://www.osti.gov/biblio/22162995}, journal = {Journal of Applied Physics},
issn = {0021-8979},
number = 21,
volume = 113,
place = {United States},
year = {Fri Jun 07 00:00:00 EDT 2013},
month = {Fri Jun 07 00:00:00 EDT 2013}
}