Supercell calculations using density functional theory with local or semi-local exchange functionals have proved to be a very successful tool in defect engineering, apparently leading to some degree of overconfidence lately. With a case study on selected defects, we demonstrate that the approximatio
β¦ LIBER β¦
Ab-initio modelling of defects in MgO
β Scribed by C.A. Gilbert; R. Smith; S.D. Kenny
- Publisher
- Elsevier Science
- Year
- 2007
- Tongue
- English
- Weight
- 160 KB
- Volume
- 255
- Category
- Article
- ISSN
- 0168-583X
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