LDA outperforms other functionals for monovacancy formation energies in fcc metals, while the LAK meta-GGA yields the highest accuracy for interstitials in diamond silicon, approaching QMC benchmarks.
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Rationalizing defect formation energies in metals and semiconductors with semilocal density functionals
LDA outperforms other functionals for monovacancy formation energies in fcc metals, while the LAK meta-GGA yields the highest accuracy for interstitials in diamond silicon, approaching QMC benchmarks.