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

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

Skovhus, Thorbjorn
•
Olsen, Thomas
•
Ronnow, Henrik M.  
May 4, 2022
Physical Review Materials

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.

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Type
research article
DOI
10.1103/PhysRevMaterials.6.054402
Web of Science ID

WOS:000799283800001

Author(s)
Skovhus, Thorbjorn
Olsen, Thomas
Ronnow, Henrik M.  
Date Issued

2022-05-04

Publisher

AMER PHYSICAL SOC

Published in
Physical Review Materials
Volume

6

Issue

5

Article Number

054402

Subjects

Materials Science, Multidisciplinary

•

Materials Science

•

density-functional theory

•

magnetic-properties

•

thin-films

•

spectra

•

nickel

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cr

•

fe

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LQM  
Available on Infoscience
June 6, 2022
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/188287
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