| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5381854 | Chemical Physics Letters | 2013 | 6 Pages |
Abstract
- A hybrid exchange-correlation functional of DFT is optimized for silicon carbides.
- The functional excellently reproduces material properties including band structure.
- The high accuracy and transferability over various polytypes are confirmed.
- The functional is expected to give accurate descriptions of defects and interfaces.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Takuji Oda, Yanwen Zhang, William J. Weber,