Computer modelling of the optical properties of rare‐earth doped metal fluorides

Abstract

PACS 61.50. Ah, 61.72.Bb, 61.72.Ji, 78.20.Bh A computational approach to calculating the optical properties of doped metal fluoride materials is presented, and applied to rare earth doping in the BaY 2 F 8 and LaF 3 systems. Optimal locations for dopant ions are predicted, along with solution energies and charge compensation mechanisms. Energy levels for dopant ions are predicted using adapted crystal field calculations. The results of the predictions are compared with experimental data.

Computer modelling of intrinsic defects and rare earth doping in KYF4, K2YF5and KY3F10

“…This work follows studies of other fluoride materials such as BaY 2 F 8 [4] and LaF 3 [5] where interesting trends have been obtained which have rendered these materials as possible candidates for optical applications. Rare earth doping can be used to enhance optical properties of materials and therefore calculations can be performed to obtain the solution energies which represent the energy of the whole doping process including any charge compensatory mechanisms that may be required.…”