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First-principles calculations of the vacancy formation energy in transition and noble metals

โœ Scribed by Korzhavyi, P. A.; Abrikosov, I. A.; Johansson, B.; Ruban, A. V.; Skriver, H. L.

Book ID
121255643
Publisher
The American Physical Society
Year
1999
Tongue
English
Weight
184 KB
Volume
59
Category
Article
ISSN
1098-0121

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All-electron first-principles supercell
All-electron first-principles supercell total-energy calculation of the vacancy formation energy in aluminium
โœ M.J. Mehl; B.M. Klein ๐Ÿ“‚ Article ๐Ÿ“… 1991 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 402 KB

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