Calculation of near edge structure

Peter Rez; Jose R. Alvarez; Chris Pickard

doi:10.1016/S0304-3991(99)00030-3

Calculation of near edge structure

Peter Rez, Jose R. Alvarez, Chris Pickard

Physics

Research output: Contribution to journal › Conference article › peer-review

64 Scopus citations

Abstract

Near edge fine structure has the potential to solve problems related to localised electronic states and bonding. Theory and calculation provide the link between electronic or structural properties and features observed in an electron loss spectrum. A hierarchy of approximations for the calculation of near edge structure features is introduced and the importance of using a self-consistent charge density and potential is emphasised. The use of various electronic structure calculation methods and their application to near edge structure calculation is reviewed. Finally, core hole effects are discussed and examples presented for cubic BN showing that the core hole mainly enhances intensity near threshold.

Original language	English (US)
Pages (from-to)	175-183
Number of pages	9
Journal	Ultramicroscopy
Volume	78
Issue number	1-4
DOIs	https://doi.org/10.1016/S0304-3991(99)00030-3
State	Published - Jun 1999
Event	Proceedings of the 1998 International Workshop Towards Atomic Resolution Analysis, TARA '98 Part 1 : Techniques and Instrumentation - Port Ludlow, WA, USA Duration: Sep 6 1998 → Sep 11 1998

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Atomic and Molecular Physics, and Optics
Instrumentation

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10.1016/S0304-3991(99)00030-3

Cite this

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title = "Calculation of near edge structure",

abstract = "Near edge fine structure has the potential to solve problems related to localised electronic states and bonding. Theory and calculation provide the link between electronic or structural properties and features observed in an electron loss spectrum. A hierarchy of approximations for the calculation of near edge structure features is introduced and the importance of using a self-consistent charge density and potential is emphasised. The use of various electronic structure calculation methods and their application to near edge structure calculation is reviewed. Finally, core hole effects are discussed and examples presented for cubic BN showing that the core hole mainly enhances intensity near threshold.",

author = "Peter Rez and Alvarez, {Jose R.} and Chris Pickard",

note = "Funding Information: We would like to acknowledge partial support from the NSF through grant DMR 930-6253. We are also grateful to Dr. Mike Payne of the Cavendish Laboratory for his advice and encouragement and to Dr. Laurence Garvie for experimental spectra and discussions. ; Proceedings of the 1998 International Workshop Towards Atomic Resolution Analysis, TARA '98 Part 1 : Techniques and Instrumentation ; Conference date: 06-09-1998 Through 11-09-1998",

year = "1999",

month = jun,

doi = "10.1016/S0304-3991(99)00030-3",

language = "English (US)",

volume = "78",

pages = "175--183",

journal = "Ultramicroscopy",

issn = "0304-3991",

publisher = "Elsevier",

number = "1-4",

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TY - JOUR

T1 - Calculation of near edge structure

AU - Rez, Peter

AU - Alvarez, Jose R.

AU - Pickard, Chris

N1 - Funding Information: We would like to acknowledge partial support from the NSF through grant DMR 930-6253. We are also grateful to Dr. Mike Payne of the Cavendish Laboratory for his advice and encouragement and to Dr. Laurence Garvie for experimental spectra and discussions.

PY - 1999/6

Y1 - 1999/6

N2 - Near edge fine structure has the potential to solve problems related to localised electronic states and bonding. Theory and calculation provide the link between electronic or structural properties and features observed in an electron loss spectrum. A hierarchy of approximations for the calculation of near edge structure features is introduced and the importance of using a self-consistent charge density and potential is emphasised. The use of various electronic structure calculation methods and their application to near edge structure calculation is reviewed. Finally, core hole effects are discussed and examples presented for cubic BN showing that the core hole mainly enhances intensity near threshold.

AB - Near edge fine structure has the potential to solve problems related to localised electronic states and bonding. Theory and calculation provide the link between electronic or structural properties and features observed in an electron loss spectrum. A hierarchy of approximations for the calculation of near edge structure features is introduced and the importance of using a self-consistent charge density and potential is emphasised. The use of various electronic structure calculation methods and their application to near edge structure calculation is reviewed. Finally, core hole effects are discussed and examples presented for cubic BN showing that the core hole mainly enhances intensity near threshold.

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U2 - 10.1016/S0304-3991(99)00030-3

DO - 10.1016/S0304-3991(99)00030-3

M3 - Conference article

AN - SCOPUS:0032967012

SN - 0304-3991

VL - 78

SP - 175

EP - 183

JO - Ultramicroscopy

JF - Ultramicroscopy

IS - 1-4

T2 - Proceedings of the 1998 International Workshop Towards Atomic Resolution Analysis, TARA '98 Part 1 : Techniques and Instrumentation

Y2 - 6 September 1998 through 11 September 1998

ER -

Calculation of near edge structure

Abstract

ASJC Scopus subject areas

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