Ernsting, D., Billington, D., Haynes, T. D., Millichamp, T. E., Taylor, J. W., Duffy, J. A., Giblin, S. R., Dewhurst, J. K. and Dugdale, S. B. (2014) Calculating electron momentum densities and Compton profiles using the linear tetrahedron method. Journal of Physics: Condensed Matter, Volume 26 (Number 49). Article number 495501. doi:10.1088/0953-8984/26/49/495501 ISSN 0953-8984.

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Abstract

A method for computing electron momentum densities and Compton profiles from ab initio calculations is presented. Reciprocal space is divided into optimally-shaped tetrahedra for interpolation, and the linear tetrahedron method is used to obtain the momentum density and its projections such as Compton profiles. Results are presented and evaluated against experimental data for Be, Cu, Ni, Fe3Pt, and YBa2Cu4O8, demonstrating the accuracy of our method in a wide variety of crystal structures.

Item Type:	Journal Article
Divisions:	Faculty of Science, Engineering and Medicine > Science > Physics
Journal or Publication Title:	Journal of Physics: Condensed Matter
Publisher:	Institute of Physics Publishing Ltd.
ISSN:	0953-8984
Official Date:	10 December 2014
Dates:	Date Event 10 December 2014 Published 12 November 2014 Available 17 October 2014 Accepted 16 September 2014 Submitted
Volume:	Volume 26
Number:	Number 49
Article Number:	Article number 495501
DOI:	10.1088/0953-8984/26/49/495501
Status:	Peer Reviewed
Publication Status:	Published
Access rights to Published version:	Restricted or Subscription Access
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