Atomic resolved band energy and atomic resolved magnetic anisotropy FePt |
- Date: 2025/07/04 01:29
- Name: Xubo Liu
<liux@ameslab.gov>
- Dear developers and users
I calculated the magnetic anisotropy energy (MAE) of FePt by the second variational method implemented in OpenMx3.9.9. The input files are the same ones in the work folder of the package. The total MAE is reasonable (2.895meV/f.u.). However, the atomic resolved MAE derived from the decomposed band energy at each site is different for other DFT calculations and physics intuition. Generally, it is believed that the heavy atom Pt has strong spin-orbit interaction has a large positive contribution to MAE while Fe has weak and negative contribution in the L1_0 structural FePt.
However, the results from OpenMX showed that Fe (12.707meV/atom) and Pt(-9.823meV/atom) have positive and negative contribution, respectively, Please see the plots of MAE as a function of theta below. Could anyone please let me know the reason or the energy decomposition details in the software.
Thanks
Xubo
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