Calculating electron momentum densities and Compton profiles using the linear tetrahedron method

Ernsting, D., Billington, D., Haynes, T. D., Millichamp, T. E., Taylor, J. W., Duffy, J. A., Giblin, Sean ORCID: https://orcid.org/0000-0003-1876-8619, 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 26 (49) , 495501. 10.1088/0953-8984/26/49/495501

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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:	Article
Date Type:	Published Online
Status:	Published
Schools:	Physics and Astronomy
Subjects:	Q Science > QC Physics
Publisher:	IOP Publishing
ISSN:	0953-8984
Date of Acceptance:	17 October 2014
Last Modified:	28 Oct 2022 09:53
URI:	https://orca.cardiff.ac.uk/id/eprint/75981

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