Influence of static correlation on the magnon dynamics of an itinerant ferromagnet with competing exchange interactions: First-principles study of MnBi

Thorbjørn Skovhus, Thomas Olsen*, Henrik M. Rønnow

*Corresponding author for this work

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Abstract

We present first-principles calculations of the dynamic susceptibility in strained and doped ferromagnetic MnBi using time-dependent density functional theory. In spite of being a metal, MnBi exhibits signatures of strong correlation and a proper description in the framework of density functional theory requires Hubbard corrections to the Mn d orbitals. To permit calculations of the dynamic susceptibility with Hubbard corrections applied to the ground-state electronic structure, we use a consistent rescaling of the exchange-correlation kernel maintaining the delicate balance between the magnon dispersion and the Stoner continuum. We find excellent agreement with the experimentally observed magnon dispersion for pristine MnBi and show that the material undergoes a phase transition to helical order under application of either doping or strain. The presented methodology paves the way for future linear response time-dependent density functional theory studies of magnetic phase transitions, also for the wide range of materials with pronounced static correlation effects that are not accounted for at the local density approximation level.

Original languageEnglish
Article number054402
JournalPhysical Review Materials
Volume6
Issue number5
Number of pages15
ISSN2476-0455
DOIs
Publication statusPublished - 2022

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