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Free-energy calculations in solids from first-principles molecular dynamics: Vacancy formation in sodium

โœ Scribed by Smargiassi, Enrico; Madden, Paul A.


Book ID
118247961
Publisher
The American Physical Society
Year
1995
Tongue
English
Weight
551 KB
Volume
51
Category
Article
ISSN
1098-0121

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All-electron first-principles supercell
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