| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1561239 | Computational Materials Science | 2013 | 15 Pages |
Abstract
⺠The calculation methods of DFT defect formation energy are critically assessed. ⺠The asymptotic condition for the potential shift in defective cells is formulated. ⺠Strong coupling of electrostatics and relaxation in charged cells is demonstrated. ⺠The calculation method of point defect energies in charged cells is elaborated. ⺠The cation-anion charged vacancy binding energy in MgO is predicted to be â¼1.5 eV.
Related Topics
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Computational Mechanics
Authors
Shih-kang Lin, Chao-kuei Yeh, Brian Puchala, Yueh-Lin Lee, Dane Morgan,