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The supercell method for calculating responses in defective lattices

✍ Scribed by M.J.L. Sangster; A.R.Q. Hussain


Publisher
Elsevier Science
Year
1985
Weight
482 KB
Volume
131
Category
Article
ISSN
0378-4363

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πŸ“œ SIMILAR VOLUMES


Charge corrections for supercell calcula
✍ U. Gerstmann; P. DeΓ‘k; R. Rurali; B. Aradi; Th. Frauenheim; H. Overhof πŸ“‚ Article πŸ“… 2003 πŸ› Elsevier Science 🌐 English βš– 188 KB

We investigate the validity of the Makov-Payne correction if applied to supercell calculations for charged defects by comparing the results of a supercell calculations with those obtained using a Green's function approach. For several defects in 3C-SiC the observed energy differences between both ca