Title of article
Calculation of near edge structure
Author/Authors
Rez، نويسنده , , Peter and Alvarez، نويسنده , , Jose R. and Pickard، نويسنده , , Chris، نويسنده ,
Issue Information
دوماهنامه با شماره پیاپی سال 1999
Pages
9
From page
175
To page
183
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.
Journal title
Ultramicroscopy
Serial Year
1999
Journal title
Ultramicroscopy
Record number
2155202
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