Photoluminescence and density functional theory analysis of BaTio3: Mn

Magnetic and photoluminescence properties of pure BaTiO3 and doped BaTiO3: Mn compounds were studied experimentally and theoretically. The broad band of high intensity observed in the photoluminescence spectrum covers the visible region (400-650 nm). This maximum coincides with the emission lines due to the 1T4-6A1 interatomic optical transition of the Mn ion and dramatically increases the photoluminescence intensity over a large region due to the absorbed photon energy. Results from the Color Calculator CRI show that this combination is suitable for display (and lighting) and white light emitting diode applications. Optical and magnetic properties of pure and doped BaTiO3:Mn compounds studied based on a larger supercell size of 180 atoms from first principle. With the replacement of Mn atoms, the peak of the optical spectrum for the imaginary part of the dielectric function shifts towards lower energies due to the reduction of the band gap. The ferromagnetic phase is stable for the structure regardless of the concentration of Mn atoms.