Electron correlation effects on exchange interactions and spin excitations in 2D van der Waals materials

نویسندگان

چکیده

Abstract Despite serious effort, the nature of magnetic interactions and role electron-correlation effects in two-dimensional (2D) van der Waals materials remains elusive. Using CrI 3 as a model system, we show that calculated electronic structure including nonlocal electron correlations yields spin excitations consistent with inelastic neutron-scattering measurements. Remarkably, this approach identifies an unreported correlation-enhanced interlayer super-superexchange, which rotates magnon Dirac lines off, introduces gap along high-symmetry Γ - K M path. This discovery provides different perspective on gap-opening mechanism observed , was previously associated spin–orbit coupling through Dzyaloshinskii–Moriya interaction or Kitaev interaction. Our observation elucidates critical ordering dynamics demonstrates necessity explicit treatment broad family 2D materials.

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ژورنال

عنوان ژورنال: npj computational materials

سال: 2021

ISSN: ['2057-3960']

DOI: https://doi.org/10.1038/s41524-020-00469-2