The energy band structure of a transparent, green, room-temperature ferromagnetic FeB O3 has been calculated using density functional theory within the generalized gradient approximation (GGA) and the GGA+U approach. The electronic structure of FeB O3 is predicted to be antiferromagnetic and insulating, both in perfect agreement with available experiments. The predicted band structure, in particular, the shapes of the valence and conduction band edges, provides great insights into tailoring the optical band gap of FeB O3 nanoparticles: for the particle size close to 3 nm, the visible spectral region extends from green up to blue due to quantum confinement.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy (miscellaneous)