Published July 2007
| Version v1
Journal article
Simulation of the defect pair VPb-VO in PbMoO4 crystals
- 1. College of Science, University of Shanghai for Science and Technology, 516 Jungong Road, Shanghai 200093 (China)
Description
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
Additional details
Identifiers
- DOI
- 10.1016/j.nimb.2007.04.217;
- PII
- S0168-583X(07)00986-X;
Publishing Information
- Journal Title
- Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms
- Journal Volume
- 260
- Journal Issue
- 2
- Journal Page Range
- p. 619-622
- ISSN
- 0168-583X
- CODEN
- NIMBEU
INIS
- Country of Publication
- Netherlands
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 39022790
- Subject category
- S75: CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY;
- Descriptors DEI
- CRYSTALS; DEFECTS; FORMATION HEAT; POTENTIALS; SIMULATION; TRANSFORMATIONS; VACANCIES
- Descriptors DEC
- CRYSTAL DEFECTS; CRYSTAL STRUCTURE; ENTHALPY; PHYSICAL PROPERTIES; POINT DEFECTS; REACTION HEAT; THERMODYNAMIC PROPERTIES
Optional Information
- Copyright
- Copyright (c) 2007 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.