Magnetic Transition State Searching: Beyond the Static Ion Approximation

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The effect of structural relaxations on the magnetocrystalline anisotropy energy (MAE) was investigated by using density functional theory (DFT). The theory of the impact of magnetostructural coupling on the MAE was discussed, including the effects on attempt frequency. The MAE for ferromagnetic FePt (3.45 meV/formula unit) and antiferromagnetic PtMn (0.41 meV/formula unit) were calculated within the local density approximation (LDA). The effects of the structural relaxation were calculated and found to give a
Original languageEnglish
Article number42
Number of pages17
Issue number2
Publication statusPublished - 27 Jan 2023

Bibliographical note

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  • Magnetic materials
  • Density functional theory
  • magnetocrystalline anisotropy
  • Magnetostructural coupling
  • antiferromagnetic materials

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