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films: First-principles total energy calculations

✍ Scribed by Penev, E.; Stojković, S.; Kratzer, P.; Scheffler, M.


Book ID
125843963
Publisher
The American Physical Society
Year
2004
Tongue
English
Weight
729 KB
Volume
69
Category
Article
ISSN
1098-0121

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We USC the first-principles all-electron linearized augumented plane-wave (LAPW) method to perform self-consistent total-energy clcctronic structure calculations for the vacancy formation energy in aluminum in the supercell approximation. The method makes no uncontrolled approximations for the shape