| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1814814 | Physica B: Condensed Matter | 2008 | 4 Pages |
Abstract
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.
Related Topics
Physical Sciences and Engineering
Physics and Astronomy
Condensed Matter Physics
Authors
Jianyu Chen, Qiren Zhang, Tingyu Liu, Zexu Shao,