First-principles study of antisite defect configurations in ZnGa2O4:Cr persistent phosphors

A. De Vos, K. Lejaeghere, D.E.P. Vanpoucke, J.J. Joos, P.F. Smet, K. Hemelsoet
Inorganic Chemistry
55 (5), 2402–2412


First-principles simulations on zinc gallate solid phosphors (ZGO) containing a chromium dopant and antisite defects rationalize the attractive interactions between the various elements. A large number of antisite pair configurations is investigated and compared with isolated antisite defects. Defect energies point out the stability of the antisite defects in ZGO. Local structural distortions are reported, and charge transfer mechanisms are analyzed based on theoretical density of states and Hirshfeld-I charges.