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

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.

14 pages, v2

References in corpus (7)

• Superconductivity in the vicinity of antiferromagnetic order in CrAs
• Pressure induced superconductivity on the border of magnetic order in MnP
• Wannier-function approach to spin excitations in solids
• Magnetic anisotropic effects and electronic correlations in MnBi ferromagnet
• Symmetry-lowering lattice distortion at the spin-reorientation in MnBi single crystals
• Ab initio calculation of spin fluctuation spectra using time dependent density functional perturbation theory, planewaves, and pseudopotentials
• Assessing the performance of the Random Phase Approximation for exchange and superexchange coupling constants in magnetic crystalline solids

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• Comparative study of magnetic exchange parameters and magnon dispersions in NiO and MnO from first principles