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

D. Holec; P. M.F.J. Costa; P. D. Cherns; C. J. Humphreys

doi:10.1016/j.commatsci.2008.01.029

A theoretical study of ELNES spectra of Al_x Ga_{1 - x} N using Wien2k and Telnes programs

D. Holec^*, P. M.F.J. Costa, P. D. Cherns, C. J. Humphreys

^*Corresponding author for this work

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 2008
Externally published	Yes

Keywords

AlGaN
ELNES
Simulation
Telnes
Wien2k

ASJC Scopus subject areas

General Chemistry
Mechanics of Materials
Computational Mathematics
General Computer Science
General Materials Science
General Physics and Astronomy

Access to Document

10.1016/j.commatsci.2008.01.029

Cite this

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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 Costa, {P. M.F.J.} and Cherns, {P. D.} and Humphreys, {C. J.}",

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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 - Costa, P. M.F.J.

AU - Cherns, P. D.

AU - Humphreys, C. J.

PY - 2008/11

Y1 - 2008/11

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.

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KW - ELNES

KW - Simulation

KW - Telnes

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DO - 10.1016/j.commatsci.2008.01.029

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