Simulation of electron energy loss spectra of nanomaterials with linear-scaling density functional theory
File(s)
Published version
Author(s)
Tait, EW
Ratcliff, LE
Payne, MC
Haynes, PD
Hine, ND
Type
Journal Article
Abstract
Experimental techniques for electron energy loss spectroscopy (EELS) combine high energy resolution with high spatial resolution. They are therefore powerful tools for investigating the local electronic structure of complex systems such as nanostructures, interfaces and even individual defects. Interpretation of experimental electron energy loss spectra is often challenging and can require theoretical modelling of candidate structures, which themselves may be large and complex, beyond the capabilities of traditional cubic-scaling density functional theory. In this work, we present functionality to compute electron energy loss spectra within the onetep linear-scaling density functional theory code. We first demonstrate that simulated spectra agree with those computed using conventional plane wave pseudopotential methods to a high degree of precision. The ability of onetep to tackle large problems is then exploited to investigate convergence of spectra with respect to supercell size. Finally, we apply the novel functionality to a study of the electron energy loss spectra of defects on the (1 0 1) surface of an anatase slab and determine concentrations of defects which might be experimentally detectable.
Date Issued
2016-04-20
Date Acceptance
2016-03-24
Citation
Journal of Physics: Condensed Matter, 2016, 28 (19)
ISSN
1361-648X
Publisher
IOP Publishing
Journal / Book Title
Journal of Physics: Condensed Matter
Volume
28
Issue
19
Copyright Statement
© 2016 IOP Publishing Ltd. Original content from this work may be used under the terms of the Creative Commons Attribution 3.0 licence. Any further distribution of this work must maintain attribution to the author(s) and the title of the work, journal citation and DOI.
License URL
Sponsor
Engineering & Physical Science Research Council (EPSRC)
Grant Number
EP/J015059/1
Subjects
Fluids & Plasmas
0204 Condensed Matter Physics
0912 Materials Engineering
1007 Nanotechnology
Publication Status
Published
Article Number
195202