Journal
PHYSICAL REVIEW LETTERS
Volume 85, Issue 18, Pages 3862-3865Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.85.3862
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We have revealed, and resolved, an apparent inability of density functional theory, within the local density and generalized gradient approximations, to describe vacancies in Al accurately and consistently. The shortcoming is due to electron correlation effects near electronic edges and we show how to correct for them. We find that the divacancy in Al is energetically unstable and we show that anharmonic atomic vibrations explain the non-Arrhenius temperature dependence of the vacancy concentration.
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