Electron energy loss near edge structure (ELNES) spectra of AlN and AlGaN: A theoretical study using the Wien2k and Telnes programs

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

doi:10.1016/j.micron.2007.10.013

Electron energy loss near edge structure (ELNES) spectra of AlN and AlGaN: A theoretical study using the 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

12 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 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. The best agreement with the experimental observations was obtained for the full core-hole case. Changes in the ELNES spectra for various core-hole charges are explained by investigating the site and symmetry projected density of states. Directionally resolved N K-edge ELNES of AlN are discussed and the magic angle β ≈ 2.5 mrad is identified which is in a good agreement with other theoretical predictions. Finally, preliminary results on a compositional study of Al_xGa_1-xN are explored.

Original language	English (US)
Pages (from-to)	690-697
Number of pages	8
Journal	Micron
Volume	39
Issue number	6
DOIs	https://doi.org/10.1016/j.micron.2007.10.013
State	Published - Aug 2008
Externally published	Yes

Keywords

AlGaN
ELNES
Simulation
Telnes
Wien2k

ASJC Scopus subject areas

Structural Biology
General Materials Science
General Physics and Astronomy
Cell Biology

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10.1016/j.micron.2007.10.013

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title = "Electron energy loss near edge structure (ELNES) spectra of AlN and AlGaN: A theoretical study using the 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 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. The best agreement with the experimental observations was obtained for the full core-hole case. Changes in the ELNES spectra for various core-hole charges are explained by investigating the site and symmetry projected density of states. Directionally resolved N K-edge ELNES of AlN are discussed and the magic angle β ≈ 2.5 mrad is identified which is in a good agreement with other theoretical predictions. Finally, preliminary results on a compositional study of AlxGa1-xN are explored.",

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

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

note = "Funding Information: The authors acknowledge the EU project PARSEM (contract number MRTN-CT-2004-005583) for financial support. P.M.F.J.C. is thankful to G. Radtke for assistance and fruitful discussions. B. Freitag and S. Lazar from FEI are acknowledged for their technical support. ",

year = "2008",

month = aug,

doi = "10.1016/j.micron.2007.10.013",

language = "English (US)",

volume = "39",

pages = "690--697",

journal = "Micron",

issn = "0968-4328",

publisher = "Elsevier",

number = "6",

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TY - JOUR

T1 - Electron energy loss near edge structure (ELNES) spectra of AlN and AlGaN

T2 - A theoretical study using the Wien2k and Telnes programs

AU - Holec, D.

AU - Costa, P. M.F.J.

AU - Cherns, P. D.

AU - Humphreys, C. J.

N1 - Funding Information: The authors acknowledge the EU project PARSEM (contract number MRTN-CT-2004-005583) for financial support. P.M.F.J.C. is thankful to G. Radtke for assistance and fruitful discussions. B. Freitag and S. Lazar from FEI are acknowledged for their technical support.

PY - 2008/8

Y1 - 2008/8

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 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. The best agreement with the experimental observations was obtained for the full core-hole case. Changes in the ELNES spectra for various core-hole charges are explained by investigating the site and symmetry projected density of states. Directionally resolved N K-edge ELNES of AlN are discussed and the magic angle β ≈ 2.5 mrad is identified which is in a good agreement with other theoretical predictions. Finally, preliminary results on a compositional study of AlxGa1-xN are explored.

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 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. The best agreement with the experimental observations was obtained for the full core-hole case. Changes in the ELNES spectra for various core-hole charges are explained by investigating the site and symmetry projected density of states. Directionally resolved N K-edge ELNES of AlN are discussed and the magic angle β ≈ 2.5 mrad is identified which is in a good agreement with other theoretical predictions. Finally, preliminary results on a compositional study of AlxGa1-xN are explored.

KW - AlGaN

KW - ELNES

KW - Simulation

KW - Telnes

KW - Wien2k

UR - http://www.scopus.com/inward/record.url?scp=48049092243&partnerID=8YFLogxK

U2 - 10.1016/j.micron.2007.10.013

DO - 10.1016/j.micron.2007.10.013

M3 - Article

C2 - 18036825

AN - SCOPUS:48049092243

SN - 0968-4328

VL - 39

SP - 690

EP - 697

JO - Micron

JF - Micron

IS - 6

ER -

Electron energy loss near edge structure (ELNES) spectra of AlN and AlGaN: A theoretical study using the Wien2k and Telnes programs

Abstract

Keywords

ASJC Scopus subject areas

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