| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 7962259 | Computational Materials Science | 2012 | 11 Pages |
Abstract
⺠Two typical Fe-based superconductors are studied with first-principles calculations. ⺠Comparison of screened hybrid functional with gradient corrected functional is made. ⺠Semimetal state in magnetic orders with GGA is semiconducting with hybrid functional. ⺠Local magnetic moment of Fe atom enlarges from GGA to hybrid functional calculations. ⺠Comparison with other calculations shows respective role of exchange and correlation.
Related Topics
Physical Sciences and Engineering
Engineering
Computational Mechanics
Authors
Kai Liu, Zhong-Yi Lu,