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

D. Ernsting, D. Billington, T. D. Haynes, T. E. Millichamp, J. W. Taylor, J. A. Duffy, S. R. Giblin, J. K. Dewhurst, S. B. Dugdale

Research output: Contribution to journalArticle (Academic Journal)peer-review

10 Citations (Scopus)
363 Downloads (Pure)

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.

Original languageEnglish
Article number495501
Number of pages6
JournalJournal of Physics Condensed Matter
Volume26
Issue number49
DOIs
Publication statusPublished - 10 Dec 2014

Keywords

  • Compton profile
  • Compton scattering
  • electron momentum density
  • electronic structure
  • Fermi surface

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