The University of Southampton
University of Southampton Institutional Repository
Warning ePrints Soton is experiencing an issue with some file downloads not being available. We are working hard to fix this. Please bear with us.

Atom-projected and angular momentum resolved density of states in the ONETEP code

Atom-projected and angular momentum resolved density of states in the ONETEP code
Atom-projected and angular momentum resolved density of states in the ONETEP code
Local and angular momentum projected densities of states (DOS) are invaluable sources of information that can be obtained from density functional theory calculations. In this work, we describe a theoretical framework within ONETEP's linear-scaling DFT formalism that allows the calculation of local (atom-projected) and angular momentum projected density of states l-p-DOS. We describe four different bases that can be used for projecting the DOS with angular momentum resolution and perform a set of tests to compare them. We validate the results obtained with ONETEP's l-p-DOS against the plane-wave DFT code CASTEP. Comparable results between ONETEP's and CASTEP's charge spilling parameters are observed when we use pseudo-atomic orbitals as the projection basis sets. In general, the charge spilling parameters show remarkably low values for projections using non-contracted spherical waves as the angular momentum resolved basis. We also calculate the d-band and d-band centres for Pt atoms in (111) facets of cuboctahedral Pt nanoparticles of increasing size, which is an example of l-p-DOS application commonly used as an electronic descriptor in heterogeneous catalysis. Interestingly, the different projection bases lead to similar conclusions, showing the reliability of the implemented method for such studies. The implementation of these methods in a linear-scaling framework such as ONETEP provides another tool for analysing the electronic structure of complex nanostructured materials.
2516-1075
Aarons, Jolyon
93e68133-73b0-43e0-8c91-464920f4a503
Garcia Verga, Lucas
681e0d2b-083d-4478-85f6-d2eca7673c24
Hine, Nicholas D.M.
1277601a-d044-4b19-980b-363a2cb7c73c
Skylaris, Chris-Kriton
8f593d13-3ace-4558-ba08-04e48211af61
Aarons, Jolyon
93e68133-73b0-43e0-8c91-464920f4a503
Garcia Verga, Lucas
681e0d2b-083d-4478-85f6-d2eca7673c24
Hine, Nicholas D.M.
1277601a-d044-4b19-980b-363a2cb7c73c
Skylaris, Chris-Kriton
8f593d13-3ace-4558-ba08-04e48211af61

Aarons, Jolyon, Garcia Verga, Lucas, Hine, Nicholas D.M. and Skylaris, Chris-Kriton (2019) Atom-projected and angular momentum resolved density of states in the ONETEP code. Electronic Structure. (doi:10.1088/2516-1075/ab34f5).

Record type: Article

Abstract

Local and angular momentum projected densities of states (DOS) are invaluable sources of information that can be obtained from density functional theory calculations. In this work, we describe a theoretical framework within ONETEP's linear-scaling DFT formalism that allows the calculation of local (atom-projected) and angular momentum projected density of states l-p-DOS. We describe four different bases that can be used for projecting the DOS with angular momentum resolution and perform a set of tests to compare them. We validate the results obtained with ONETEP's l-p-DOS against the plane-wave DFT code CASTEP. Comparable results between ONETEP's and CASTEP's charge spilling parameters are observed when we use pseudo-atomic orbitals as the projection basis sets. In general, the charge spilling parameters show remarkably low values for projections using non-contracted spherical waves as the angular momentum resolved basis. We also calculate the d-band and d-band centres for Pt atoms in (111) facets of cuboctahedral Pt nanoparticles of increasing size, which is an example of l-p-DOS application commonly used as an electronic descriptor in heterogeneous catalysis. Interestingly, the different projection bases lead to similar conclusions, showing the reliability of the implemented method for such studies. The implementation of these methods in a linear-scaling framework such as ONETEP provides another tool for analysing the electronic structure of complex nanostructured materials.

Text
Aarons+et+al_2019_Electron._Struct._10.1088_2516-1075_ab34f5 - Accepted Manuscript
Available under License Creative Commons Attribution.
Download (375kB)

More information

Accepted/In Press date: 22 July 2019
e-pub ahead of print date: 25 July 2019

Identifiers

Local EPrints ID: 433362
URI: http://eprints.soton.ac.uk/id/eprint/433362
ISSN: 2516-1075
PURE UUID: 0a21df79-3850-4b9f-9b88-508aa0a728ab
ORCID for Lucas Garcia Verga: ORCID iD orcid.org/0000-0002-7453-238X
ORCID for Chris-Kriton Skylaris: ORCID iD orcid.org/0000-0003-0258-3433

Catalogue record

Date deposited: 15 Aug 2019 16:30
Last modified: 26 Nov 2021 02:51

Export record

Altmetrics

Contributors

Author: Jolyon Aarons
Author: Lucas Garcia Verga ORCID iD
Author: Nicholas D.M. Hine

Download statistics

Downloads from ePrints over the past year. Other digital versions may also be available to download e.g. from the publisher's website.

View more statistics

Atom RSS 1.0 RSS 2.0

Contact ePrints Soton: eprints@soton.ac.uk

ePrints Soton supports OAI 2.0 with a base URL of http://eprints.soton.ac.uk/cgi/oai2

This repository has been built using EPrints software, developed at the University of Southampton, but available to everyone to use.

We use cookies to ensure that we give you the best experience on our website. If you continue without changing your settings, we will assume that you are happy to receive cookies on the University of Southampton website.

×