Momentum density spectroscopy of Pd: Comparison of 2D-ACAR and Compton scattering using a 1D-to-2D reconstruction method

Josef Ketels*, David P Billington, Stephen B Dugdale, Michael Leitner, Christoph Hugenschmidt

*Corresponding author for this work

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

1 Citation (Scopus)

Abstract

Two-dimensional (2D) angular correlation of annihilation radiation and Compton scattering are both powerful techniques to investigate the bulk electronic structure of crystalline solids through the momentum density of the electrons. Here we apply both methods to a single crystal of Pd to study the electron momentum density and the occupancy in the first Brillouin zone and to point out the complementary nature of the two techniques. To retrieve the 2D spectra from one-dimensional Compton profiles, a direct inversion method is implemented and benchmarked against the well-established Cormack's method. The comparison of experimental spectra with first-principles density functional theory calculations of the electron momentum density and the two photon momentum density clearly reveals the importance of positron probing effects on the determination of the electronic structure. While the calculations are in good agreement with the experimental data, our results highlight some significant discrepancies.
Original languageEnglish
Article number075160
JournalPhysical Review B
Volume104
Issue number7
DOIs
Publication statusPublished - 30 Aug 2021

Bibliographical note

Funding Information:
We are grateful to the authorities of SPring-8 (JASRI), Japan for granting beam time under Proposal No. 2016B1685. This project is funded by the Deutsche Forschungsgemeinschaft (DFG) within the Transregional Collaborative Research Center TRR80–from electronic correlations to functionality. We acknowledge the support of the Supercomputing Wales project, which is partly funded by the European Regional Development Fund (ERDF) via Welsh Government.

Publisher Copyright:
© 2021 American Physical Society.

Keywords

  • Fermi surface
  • Electronic structure
  • Metals
  • Single crystal materials
  • Compton scattering
  • density functional theory
  • Positron annihilation spectroscopy

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    Susan L Pywell (Manager), Simon A Burbidge (Other), Polly E Eccleston (Other) & Simon H Atack (Other)

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