In this work, by employing Density Functional Theory, we compute and discuss some geometric and magnetic properties of the monomer, dimer and trimer of NiFe2O4. The calculations are performed at the UDFT/ B3LYP level of calculation, by employing the LANL2DZ effective pseudo potential. The results of the Mulliken spin densities and the spin polarization will be presented. Finally the outcome of the system density of states is considered.
|Original language||English (US)|
|Number of pages||10|
|Journal||Journal of Computational Methods in Sciences and Engineering|
|State||Published - 2017|
All Science Journal Classification (ASJC) codes
- Computer Science Applications
- Computational Mathematics