[QE-users] Difference between the activation energy and migration energy

[RAJNEESH CHAURASIYA (P16PH001)]

Dear experts,

I have calculated the migration barrier energy using the CI-NEB method. I
also want to compute the diffusion coefficient, for that I need to have
oxygen vacancy activation energy.

There are two different ways to compute the activation energy according to
literature.
1. Difference in the lowest and higher migration energy is the activation
energy.
2. Some articles reported the activation energy is the addition of oxygen
vacancy formation energy and migration barrier energy. Here I am sharing
some references
https://aip.scitation.org/doi/full/10.1063/1.2918842
https://pubs.rsc.org/is/content/articlelanding/2015/ta/c4ta06210h
https://www.sciencedirect.com/science/article/pii/S0022311516300605.

Quantum espresso gives the migration barrier energy along with activation
energy.

Can anyone suggest to me the reference paper used by quantum espresso to
compute the activation energy?

Thank you and I'm looking forward to hearing from you.

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