A theoretical study of ELNES spectra of Alx Ga1 - x N using Wien2k and Telnes programs

D. Holec; Pedro Da Costa; P. D. Cherns; C. J. Humphreys

doi:10.1016/j.commatsci.2008.01.029

A theoretical study of ELNES spectra of Alx Ga1 - x N using Wien2k and Telnes programs

D. Holec^*, Pedro Da Costa, P. D. Cherns, C. J. Humphreys

^*Corresponding author for this work

Physical Sciences and Engineering

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

5 Scopus citations

Abstract

Several aspects of the modelling of the energy loss near edge structure (ELNES) using the Wien2k code and the Telnes program are discussed in this paper. A comparison of spectra calculated by an older Telnes.1 version and a recently released Telnes.2 program was carried out and some differences in the N K-edge ELNES were found. Subsequently, a case study with ground state, partial and full core-hole calculations of wurtzite AlN was performed and the results were compared with experimental transmission electron microscopy data. A good agreement with the experimental observations was obtained for the full core-hole case with a 2 × 2 × 1 supercell. Preliminary results on a compositional study of Al_x Ga_{1 - x} N are discussed.

Original language	English (US)
Pages (from-to)	91-96
Number of pages	6
Journal	Computational Materials Science
Volume	44
Issue number	1
DOIs	https://doi.org/10.1016/j.commatsci.2008.01.029
State	Published - Nov 1 2008

Keywords

AlGaN
ELNES
Simulation
Telnes
Wien2k

ASJC Scopus subject areas

Materials Science(all)
Chemistry(all)
Computer Science(all)
Physics and Astronomy(all)
Computational Mathematics
Mechanics of Materials

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10.1016/j.commatsci.2008.01.029

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title = "A theoretical study of ELNES spectra of Alx Ga1 - x N using Wien2k and Telnes programs",

abstract = "Several aspects of the modelling of the energy loss near edge structure (ELNES) using the Wien2k code and the Telnes program are discussed in this paper. A comparison of spectra calculated by an older Telnes.1 version and a recently released Telnes.2 program was carried out and some differences in the N K-edge ELNES were found. Subsequently, a case study with ground state, partial and full core-hole calculations of wurtzite AlN was performed and the results were compared with experimental transmission electron microscopy data. A good agreement with the experimental observations was obtained for the full core-hole case with a 2 × 2 × 1 supercell. Preliminary results on a compositional study of Alx Ga1 - x N are discussed.",

keywords = "AlGaN, ELNES, Simulation, Telnes, Wien2k",

author = "D. Holec and {Da Costa}, Pedro and Cherns, {P. D.} and Humphreys, {C. J.}",

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doi = "10.1016/j.commatsci.2008.01.029",

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T1 - A theoretical study of ELNES spectra of Alx Ga1 - x N using Wien2k and Telnes programs

AU - Holec, D.

AU - Da Costa, Pedro

AU - Cherns, P. D.

AU - Humphreys, C. J.

PY - 2008/11/1

Y1 - 2008/11/1

N2 - Several aspects of the modelling of the energy loss near edge structure (ELNES) using the Wien2k code and the Telnes program are discussed in this paper. A comparison of spectra calculated by an older Telnes.1 version and a recently released Telnes.2 program was carried out and some differences in the N K-edge ELNES were found. Subsequently, a case study with ground state, partial and full core-hole calculations of wurtzite AlN was performed and the results were compared with experimental transmission electron microscopy data. A good agreement with the experimental observations was obtained for the full core-hole case with a 2 × 2 × 1 supercell. Preliminary results on a compositional study of Alx Ga1 - x N are discussed.

AB - Several aspects of the modelling of the energy loss near edge structure (ELNES) using the Wien2k code and the Telnes program are discussed in this paper. A comparison of spectra calculated by an older Telnes.1 version and a recently released Telnes.2 program was carried out and some differences in the N K-edge ELNES were found. Subsequently, a case study with ground state, partial and full core-hole calculations of wurtzite AlN was performed and the results were compared with experimental transmission electron microscopy data. A good agreement with the experimental observations was obtained for the full core-hole case with a 2 × 2 × 1 supercell. Preliminary results on a compositional study of Alx Ga1 - x N are discussed.

KW - AlGaN

KW - ELNES

KW - Simulation

KW - Telnes

KW - Wien2k

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DO - 10.1016/j.commatsci.2008.01.029

M3 - Article

AN - SCOPUS:53849123658

SN - 0927-0256

VL - 44

SP - 91

EP - 96

JO - Computational Materials Science

JF - Computational Materials Science

IS - 1

ER -

A theoretical study of ELNES spectra of Alx Ga1 - x N using Wien2k and Telnes programs

Abstract

Keywords

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