DFT study of iron impurity in ZrSiO4
Density functional theory (DFT) and generalised gradient approximation have been employed to study effects produced by chromium dopant in the tin dioxide. Hubbard-like term (DFT+U method) has been introduced to provide better description of magnetic moments, internal degrees of freedom and electroni...
Saved in:
| Main Author: | |
|---|---|
| Format: | article |
| Published: |
2013
|
| Subjects: | |
| Online Access: | http://dspace.utpl.edu.ec/handle/123456789/19178 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Add Tag 
