NONLOCAL PSEUDOPOTENTIALS IN THE MULTISLICE METHOD OF CALCULATING ELECTRON WAVE-FUNCTIONS IN CRYSTALS

Authors
Citation
K. Kambe et C. Stampfl, NONLOCAL PSEUDOPOTENTIALS IN THE MULTISLICE METHOD OF CALCULATING ELECTRON WAVE-FUNCTIONS IN CRYSTALS, Ultramicroscopy, 55(3), 1994, pp. 221-227
Citations number
21
Categorie Soggetti
Microscopy
Journal title
ISSN journal
03043991
Volume
55
Issue
3
Year of publication
1994
Pages
221 - 227
Database
ISI
SICI code
0304-3991(1994)55:3<221:NPITMM>2.0.ZU;2-X
Abstract
A method for including non-local potentials in the multi-slice formali sm for calculating electron wavefunctions in crystals is presented. Wi th the assumption that non-local potentials appear only in atomic core regions as correction terms having a so-called separable form, it is shown that these corrections can be included as an additional procedur e carried out after each passage through a core region. Possible ways of deriving pseudopotentials of the present type for various fields of electron diffraction and electron microscopy are briefly discussed.