Substitutional site and defect structure of Ni2+ in YAlO3 nanophosphor studied from the optical and electron paramagnetic resonance spectra

Abstract

ABSTRACTIn this work, the optical and electron paramagnetic resonance (EPR) spectra of YAlO3: Ni2+ nanophosphors are calculated based on the semi-SCF d-orbit model and the point-charge-dipole ligand model with the complete diagonalization (energy matrix) method. The calculated results indicate that the local structure of YAlO3: Ni2+ nanophosphor is D2h symmetry and the bond length , , the bond angle ϕi = 84.96o. At the same time, the calculated results also show that the Ni2+ ions are suggested to replace the host Y3+ or Al3+ ions. The reasonableness of the substitutional site and defect structure of Ni2+ at Y3+ and Al3+ site are discussed. The present theoretical data of the optical and EPR spectra are also consistent with the experimental values.