Study on Local-Structure Symmetrization of KXF Crystals Doped with Mn Ions by First-Principles Calculations.

The crystals of Mn-activated fluorides, such as those of the hexafluorometallate family, are widely known for their luminescence properties. The most commonly reported red phosphors are AXF: Mn and BXF: Mn fluorides, where A represents alkali metal ions such as Li, Na, K, Rb, Cs; X=Ti, Si, Ge, Zr, Sn, B = Ba and Zn; and X = Si, Ge, Zr, Sn, and Ti. Their performance is heavily influenced by the local structure around dopant ions.