1.
Phys Rev Lett
; 85(18): 3862-5, 2000 Oct 30.
Article
in English
| MEDLINE
| ID: mdl-11041946
ABSTRACT
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.
2.
Phys Rev B Condens Matter
; 51(3): 1885-1896, 1995 Jan 15.
Article
in English
| MEDLINE
| ID: mdl-9978912
3.