Parameterization of magnetic vector potentials and fields for efficient multislice calculations of elastic electron scattering

Lyon, K.; Rusz, J.

doi:10.1107/S2053273321008792

Acta Crystallographica Section A
Acta Crystallographica
Section A FOUNDATIONS AND ADVANCES

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Figure 6
Magnetic signal for collinear (a) b.c.c. iron and (c) FePt using magnetic vector potentials and fields calculated using DFT and PM, respectively, with PM2 for the FePt showing the magnetic signal with PM parameters scaled directly using DFT fields instead of bulk magnetic moments. The logarithms of the relative ratio of the squared amplitude of the output wavefunctions for the DFT and PM methods are given for (b) b.c.c. iron and (d) FePt. Output wavefunctions are calculated with the Pauli multislice method (Edström et al., 2016b