Pbc coupling
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Pbc coupling
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Splet12. apr. 2024 · The pbc/ChIMES model agrees with the DFT vacancy energy within 0.4 eV, but yields results that are 1–2 eV too high for both interstitial energies. In particular, the three defect energies from pbc/ChIMES differ over a range of over 2.4 eV, with both interstitial energies yielding larger results than that of the vacancy.
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