An old system revisited: Al2O3:Ti3+ - Microscopic crystal field effects explored by the crystal field and first-principles calculations

Luminescence Properties of Al2O3:Ti in the Blue and Red Regions: A Combined Theoretical and Experimental Study

“…It is at this point that theoretical calculations must play a pivotal role. Nevertheless, despite the intense development of new theoretical calculation techniques, one could not fully assess the Ti-related luminescence properties in Al 2 O 3 so far, even though some electronic transitions (through defect formation enthalpy computations) and defect formation energies are known. − The luminescence properties are still challenging to model, and up to now, nobody succeeded in simulating simultaneously the red and the blue luminescence signatures with a good accuracy. In this paper, we draw upon recent computational techniques that we have developed with the aim of simulating luminescence.…”