Hubbard U calculations on optical properties of 3d transition metal oxide TiO2
The optical properties of titanium dioxide (TiO2) in rutile, anatase and brookite phases were investigated via density functional theory (DFT) framework. The Hubbard U term in Ti 3d electrons of the TiO2 phases was introduced to observe the optical behavior with the effect of U parameter. The calcul...
| Main Authors: | , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
2016
|
| Subjects: | |
| Online Access: | View Fulltext in Publisher |