CASTEP code, based on the density functional theory (DFT) Electronic structures and absorption spectra for a perfect KMgF3 crystal and a KMgF3 crystal containing a potassium vacancy VK− were optimized using the CASTEP density functional theory code. The calculated results indicate that the perfect KMgF3 crystal has no absorption in the visible energy region, however, a KMgF3 crystal containing VK− has an additional absorption band peaking at 565nm, fitting well with the experimental result that KMgF3 irradiated by an electron has an additional absorption peak at 565nm. It was reasonably predicted that the 565nm absorption band was related to the existence of VK− in the KMgF3 crystal created by the electron irradiation.

Computer Simulation of the Electronic Structures and Absorption Spectra for a KMgF3 Crystal Containing a Potassium Vacancy. F.Cheng, T.Y.Liu, Q.R.Zhang, H.L.Qiao, X.W.Zhou: Chinese Physics Letters, 2011, 28[3], 036106