Computer modelling of doped mixed metal fluorides and oxides for device applications: Rare earth, sodium and barium doped KYF4

The mixed metal fluorides and oxides have a range of important applications in optical and electronic devices. For example, rare earth doped LiCaAlF6 is used in solid state lasers; and pure and doped LiNbO3 is used in a wide range of optical and electronic applications. In attempting to develop new materials, two questions which arise include: which host lattices are most suitable, and which dopants will produce the required optical behaviour? This paper continues recent work designed to provide straightforward computational approaches to predict and assess properties of such materials, presenting the results of recent calculations on rare earth doping in KYF4, as well as sodium and barium doping, which has been prompted by experimental work in this area.