First-principles calculation of luminescent materials

Since the establishment of the well-known Kohn-Sham equation on the basis of the density functional theory (DFT), the DFT has been the most powerful tool of electronic-structure calculation in the field of condensed-matter physics. In luminous research regions, the DFT calculation finds wide application in revealing the luminescence mechanism and designing luminous materials. In this chapter, we first introduce the first-principles calculation foundation theory, related software, and the luminescence physics processes. Then various materials properties obtained using DFT are reviewed. Application of the first-principles calculation in exploring the intrinsic, native defect and dopant, as well as the doping-induced defect of photoluminescence origin, is illustrated by providing several examples. In addition, the excited-state calculation and band-gap correction approaches are presented. The calculation method and computation procedures must be improved and optimized in the future to make first-principles calculation play a more important role in luminescence-materials investigation.