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Comparative study of DFT+U functionals for non-collinear magnetism.

Siheon Ryee1, Myung Joon Han1

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This study compares DFT+U functionals for non-collinear magnetism using LiNiPO4 and Sr2IrO4. Ground state spin order strongly depends on Hund J, with opposite canting angle behavior observed for LiNiPO4.

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Area of Science:

  • Condensed Matter Physics
  • Materials Science
  • Computational Chemistry

Background:

  • Understanding non-collinear magnetism is crucial for advanced materials.
  • Density Functional Theory plus Hubbard U (DFT+U) is a key method for electronic structure calculations.

Purpose of the Study:

  • To comparatively analyze DFT+U functionals for non-collinear magnetism.
  • To investigate the impact of Hund's exchange (J) on magnetic properties.
  • To provide insights for first-principles calculations of magnetic materials.

Main Methods:

  • Comparative analysis of DFT+U functionals.
  • Calculations using charge-only and spin density formalisms.
  • Investigated LiNiPO4 and Sr2IrO4 as model systems.

Main Results:

  • Ground state spin order is highly sensitive to Hund's exchange (J).
  • LiNiPO4 exhibits opposing canting angle trends with varying J.
  • Dependence on Hubbard U and Slater parameters was also explored.

Conclusions:

  • DFT+U functionals show varying applicability to non-collinear magnetism.
  • Hund's J is a critical parameter influencing magnetic ground states.
  • The study offers valuable guidance for computational materials design.