Orbital magnetization in two-dimensional materials from high-throughput computational screening

Martin Ovesen, Thomas Olsen*

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

We calculate the orbital magnetization of 822 two-dimensional magnetic materials from the Computational 2D Materials Database (C2DB). For compounds containing 5d elements we find orbital moments of the order of 0.3-0.5 μ B , which points to the necessity of including these in any type of magnetic modeling and comparison with experiments. It is also shown that the alignment of orbital moments with respect to the spin largely follows the predictions from Hund’s rule and that deviations may be explained by the d-band splitting originating from the crystal field—for example in the important case of CrI3. Finally, we show that for certain insulators, Hubbard corrections may lead to large and fully unquenched orbital moments that are pinned to the lattice rather than the spin and that these moments can lead to enormous magnetic anisotropies. Such unquenched ground states are only found from density functional theory calculations that include both Hubbard corrections and self-consistent spin-orbit coupling and largely invalidates the use of the magnetic force theorem for calculating magnetic anisotropies.

Original languageEnglish
Article number045010
Journal2D materials
Volume11
Issue number4
Number of pages10
ISSN2053-1583
DOIs
Publication statusPublished - 2024

Keywords

  • 2D materials
  • Density functional theory
  • High-throughput
  • Hubbard corrections
  • Orbital magnetization
  • Spin-orbit coupling

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