Eu3+ doped (Li, Na, K) LaMgWO6 red emission phosphors: An example to rational design with theoretical and experimental investigation

Abstract Various theoretical methods were comprehensively applied in (Li, Na, K) LaMgWO6: Eu3+ phosphors to achieve the rational design of phosphors. The detailed structural characteristics were analyzed by using geometric optimization and Rietveld analysis for the first time. The plane-wave density functional theory (DFT) was used for all electronic structure, electronic distribution, and phonon dispersion calculations. The evolution of the octahedral tilting in the (Li, Na, K) LaMgWO6 crystal structures was studied in detail. The relationship between crystal structure, environmental factors, Judd–Ofelt intensity parameters and fluorescence properties were analyzed. Combined with experimental results and theoretical calculations, the detailed luminescence process is deduced starting from the different ionic radius of Li+, Na+, and K+. Notably, the redshift of CTB can be ascribed to the value variation of environmental factors, which can represent the ionic radius, coordination number, covalency, and polyhedral tilting to qualify comparison and even quantify analysis.