Magnetic Transition State Searching: Beyond the Static Ion Approximation

TY - JOUR

T1 - Magnetic Transition State Searching

T2 - Beyond the Static Ion Approximation

AU - Lawrence, Robert Anthony

AU - Donaldson, Scott

AU - Probert, Matt

N1 - © 2023 by the authors

PY - 2023/1/27

Y1 - 2023/1/27

N2 - 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

AB - 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

KW - Magnetic materials

KW - Density functional theory

KW - magnetocrystalline anisotropy

KW - Magnetostructural coupling

KW - antiferromagnetic materials

U2 - 10.3390/magnetochemistry9020042

DO - 10.3390/magnetochemistry9020042

M3 - Article

SN - 2312-7481

VL - 9

JO - Magnetochemistry

JF - Magnetochemistry

IS - 2

M1 - 42

ER -