First-principles investigations of geometrical and electronic structures of Mn4+ doped A2SiF6 (A= K, Rb, Cs) red phosphors

The first-principle calculations of the structural and electronic properties for a series Mn 4+ doped A 2 SiF 6 ( = K, Rb, Cs) phosphors within density functional theory are performed to investigate influence first cation on crystal field strength 10 Dq energy E→ 4 red emission transition. changes due an inclusion ions into hosts studied in detail here. obtained results show that shorter Mn–F bond length leads higher transition value. parameter have been estimated using different functionals, such as conventional electron-electron correlation functional, generalized gradient approximation local approximation, Hubbard type correction, i.e., DFT + U method, 3d electrons, identify most suitable calculating settings systems. • were carried out Cs). E.→ has obtained. Shorter Some functionals examined.