Imperial College London

Peter Haynes

Faculty of EngineeringDepartment of Materials

Head of Department of Materials



+44 (0)20 7594 5158p.haynes Website CV




Miss Catherine Graham +44 (0)20 7594 3330




201BRoyal School of MinesSouth Kensington Campus






BibTex format

author = {Tait, EW and Ratcliff, LE and Payne, MC and Haynes, PD and Hine, ND},
doi = {19/195202},
journal = {Journal of Physics: Condensed Matter},
title = {Simulation of electron energy loss spectra of nanomaterials with linear-scaling density functional theory},
url = {},
volume = {28},
year = {2016}

RIS format (EndNote, RefMan)

AB - 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.
AU - Tait,EW
AU - Ratcliff,LE
AU - Payne,MC
AU - Haynes,PD
AU - Hine,ND
DO - 19/195202
PY - 2016///
SN - 1361-648X
TI - Simulation of electron energy loss spectra of nanomaterials with linear-scaling density functional theory
T2 - Journal of Physics: Condensed Matter
UR -
UR -
VL - 28
ER -