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

TL;DR

This study uses advanced first principles calculations to explore how static correlation influences magnon dynamics in MnBi, revealing phase transitions under doping and strain, and demonstrating a methodology for future magnetic material research.

Contribution

Introduces a consistent rescaling approach within TDDFT with Hubbard corrections to accurately model magnon dynamics in correlated ferromagnets.

Findings

Excellent agreement with experimental magnon dispersion in MnBi.

Doping and strain induce a transition to helical magnetic order.

Methodology enables future studies of magnetic phase transitions in correlated materials.

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 LR-TDDFT studies of magnetic phase transitions, also for the wide range of materials with pronounced static correlation effects that are not accounted for at the LDA level.