Bandstructure approach to near edge structure.
We review the current state of the art in EELS fingerprinting by computer simulation, focusing on the bandstructure approach to the problem. Currently calculations are made using a one electron theory, but we describe in principle the way to go beyond this to include final state effects. We include these effects within the one electron framework using the Slater transition state formula and assess the errors involved. Two examples are then given which illustrate the use of the one electron approximation within density functional theory. Our approach is to combine predicted atomic structure with predicted electronic structure to assist in fingerprinting of complex crystal structures.
Paxton
A T
AT
School of Mathematics and Physics, Queen's University, Belfast BT7 1NN, UK. Tony.Paxton@QUB.ac.uk
Craven
A J
AJ
Gregg
J M
JM
McComb
D W
DW