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How To Find Migration Barriers I<br />
• “Easy”: Can guess final state & diffusion path (e.g. vacancy diffusion)<br />
“By hand”, “drag” method. Extensive use in the past.<br />
Energy<br />
ΔE ~ 0.4 eV ΔE<br />
Fails even for exchange N-V in Si (“detour” lowers barrier by ~2 eV)<br />
drag<br />
real<br />
Unreliable!<br />
Computational Materials Science and Engineering