| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1684664 | Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms | 2007 | 4 Pages |
Abstract
A simulation study has been performed to investigate the defects in PbMoO4, based on the interatomic potentials empirically fitted to the known crystal properties. The formation energies of the isolated point defects VPb2-, VO2+, the cluster defects VPb2-–VO2+, VPb2-–VO2+–VPb2- and VO2+–VPb2-–VO2+ have been calculated. It is theoretically demonstrated that most of VPb2- and VO2+ in the as-grown PbMoO4 crystal exist in the form of the vacancy pair VPb2-–VO2+, which would play important roles in the formation and transformation process of photo-chromic effect in PbMoO4 crystal.
Keywords
Related Topics
Physical Sciences and Engineering
Materials Science
Surfaces, Coatings and Films
Authors
Jianyu Chen, Qiren Zhang, Tingyu Liu, Zexu Shao, Chunying Pu,