Modeling of crystal field and spin-Hamiltonian parameters for Ti3+:MgO

Abstract

The aim of this paper is to model the crystal field parameters (CFPs) and spin-Hamiltonian parameters (g factors g||, g⊥ and hyperfine structure constants A||, A⊥) for the Ti3+:MgO system. The CFPs were modeled in the frame of superposition model of the crystal field theory, based on ab initio supercell calculations of Ti3+:MgO geometry and crystal field parameter 10Dq. The obtained values were used to simulate the energy levels scheme, by diagonalizing the full energy matrix of the Hamiltonian. The EPR parameters have been calculated from both the complete diagonalization method and the perturbation theory method. All the obtained results (optical and EPR) were compared with experimental data and a good agreement is observed.