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Trends in bulk moduli from first-principles total-energy calculations

✍ Scribed by Moruzzi, V. L.; Marcus, P. M.


Book ID
125522499
Publisher
The American Physical Society
Year
1993
Tongue
English
Weight
146 KB
Volume
48
Category
Article
ISSN
1098-0121

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πŸ“œ SIMILAR VOLUMES


All-electron first-principles supercell
✍ M.J. Mehl; B.M. Klein πŸ“‚ Article πŸ“… 1991 πŸ› Elsevier Science 🌐 English βš– 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