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Ab Initio Nonadiabatic Molecular Dynamics of Ultrafast Demagnetization in Iron
The Journal of Physical Chemistry Letters, 2023Ultrafast demagnetization in magnetic metals is the key to spintronics devices. Taking iron as a prototypical system, we investigate the demagnetization mechanism by simulating the charge and spin dynamics using nonadiabatic molecular dynamics in the presence of explicit spin-orbit coupling (SOC).
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