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

J  Zhu; S P  Gao; A H  Zhang; J  Yuan

doi:10.1093/jmicro/dfi041

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

J Zhu, S P Gao, A H Zhang, J Yuan

Research output: Contribution to journal › Article › peer-review

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.

Original language	English
Pages (from-to)	293-298
Number of pages	6
Journal	Journal of electron microscopy
Volume	54
Issue number	3
DOIs	https://doi.org/10.1093/jmicro/dfi041
Publication status	Published - 2005

Keywords

EELS
ab initio calculation
core-hole effect
nitride
NEAR-EDGE STRUCTURE
X-RAY-ABSORPTION
AB-INITIO CALCULATION
GROUP-III NITRIDES
MOLECULAR-DYNAMICS
SPECTRA
CARBON
IDENTIFICATION
STATES

Access to Document

10.1093/jmicro/dfi041

Cite this

@article{9d8fe592fbe240c78e0ecfae387bb953,

title = "Theoretical electron energy-loss spectroscopy and its application in materials research",

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, NEAR-EDGE STRUCTURE, X-RAY-ABSORPTION, AB-INITIO CALCULATION, GROUP-III NITRIDES, MOLECULAR-DYNAMICS, SPECTRA, CARBON, IDENTIFICATION, STATES",

author = "J Zhu and Gao, {S P} and Zhang, {A H} and J Yuan",

year = "2005",

doi = "10.1093/jmicro/dfi041",

language = "English",

volume = "54",

pages = "293--298",

journal = "Journal of electron microscopy",

issn = "0022-0744",

publisher = "Japanese Society of Microscopy",

number = "3",

}

TY - JOUR

T1 - Theoretical electron energy-loss spectroscopy and its application in materials research

AU - Zhu, J

AU - Gao, S P

AU - Zhang, A H

AU - Yuan, J

PY - 2005

Y1 - 2005

N2 - 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.

AB - 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.

KW - EELS

KW - ab initio calculation

KW - core-hole effect

KW - nitride

KW - NEAR-EDGE STRUCTURE

KW - X-RAY-ABSORPTION

KW - AB-INITIO CALCULATION

KW - GROUP-III NITRIDES

KW - MOLECULAR-DYNAMICS

KW - SPECTRA

KW - CARBON

KW - IDENTIFICATION

KW - STATES

U2 - 10.1093/jmicro/dfi041

DO - 10.1093/jmicro/dfi041

M3 - Article

SN - 0022-0744

VL - 54

SP - 293

EP - 298

JO - Journal of electron microscopy

JF - Journal of electron microscopy

IS - 3

ER -