First-principles study of color centers in PbMoO4 crystals

Electronic structures of PbMoO4 crystals containing Mn ion impurities located at Pb2+ sites are studied within the framework of the fully relativistic self-consistent Direc–Slater theory, using a numerically discrete variational (DV-Xα) method. The calculated results show that Mn2+ ions have donor energy levers in the forbidden band, which may correspond to the yellowish color absorption band of PbMoO4 as-grown in air. The new-formed Mn3+ ions have acceptor energy levers in the forbidden band, which may relate to the photochromic effect in PbMoO4 crystal.