Have you used DFT+U to describe properly the f states?
Felipe Mondaca said…
1.- Eu-doped SnO2 thin films present red emission. The difference between optical transitions, in this case, was less than experimental results. In order to improve this calculation (Eu state and bandgap), I am studying other functionals and methodologies (GW and BSE).
2.- Eu-doped SnO2 system presents optical transitions and ferromagnetism with a total magnetization of 2.54 Bohr magneton. This value is improved adding F ions to 6.27 Bohr magneton. In order to improve the band structure, other functional must be proved. These calculations were done with LDA functional.
3.- I would like to prove this methodology in the future. For the moment I don't know the theoretical and how to run DFT+U in Abinit.
Comments
2.- Eu-doped SnO2 system presents optical transitions and ferromagnetism with a total magnetization of 2.54 Bohr magneton. This value is improved adding F ions to 6.27 Bohr magneton. In order to improve the band structure, other functional must be proved. These calculations were done with LDA functional.
3.- I would like to prove this methodology in the future. For the moment I don't know the theoretical and how to run DFT+U in Abinit.