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First-principles total energy calculations applied to displacive transformations

✍ Scribed by K.M. Ho; B.N. Harmon


Book ID
108025454
Publisher
Elsevier Science
Year
1990
Tongue
English
Weight
949 KB
Volume
127
Category
Article
ISSN
0921-5093

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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