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The behavior of f-levels in hcp and bcc rare-earth elements in the ground state and XPS and BIS spectroscopy from density-functional theory

Contributors

Jarlborg, Thomas N.

Published in

Journal of physics. Condensed matter, vol. 26, 155503

Publication date

2014

Abstract

The electronic structures of rare-earth elements in the hexagonal close-packed structure and Europium in the body-centered cubic structure are calculated using density-functional theory (DFT). X-ray photoemission spectroscopy (XPS) and bremsstrahlung isochromatic spectroscopy (BIS) simulations are made within DFT by implying that the f-electrons are excited by a large photon energy, either by removal from the occupied states in XPS or by addition to the unoccupied f-states in BIS. The results show sizable differences in the apparent position of the f-states compared to the f-band energy of the ground states. This result is fundamentally different from calculations assuming strong on-site correlation, since all the calculations are based on DFT. The spin–orbit coupling and multiplet splittings are not included, and the present simulation accounts for almost half of the difference between the f-level positions in the DFT ground states and the observed f-level positions. The electronic specific-heat at low T is compatible with the DFT ground state, where f-electrons often reside at the Fermi level.

Keywords

  • Electronic structure
  • Spectroscopy
  • Rare-earth elements

UNIGE affiliation entities

UNIGE research groups

Citation (ISO format)

JARLBORG, Thomas N. The behavior of f-levels in hcp and bcc rare-earth elements in the ground state and XPS and BIS spectroscopy from density-functional theory. In: Journal of physics. Condensed matter, 2014, vol. 26, p. 155503. doi: 10.1088/0953-8984/26/15/155503

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Article (Published version)

Identifiers

Journal ISSN

0953-8984
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Technical informations

Creation

07/04/2014 11:48:00

First validation

07/04/2014 11:48:00

Update

14/03/2023 21:05:38

Status update

14/03/2023 21:05:38

Last indexation

30/10/2024 16:44:11
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