Published January 2005
| Version v1
Journal article
Band structure calculations on the monoclinic bulk and nano-SrAl2O4 crystals
- 1. Laboratory of Rare Earth Chemistry and Physics, Graduate School of the Chinese Academy of Sciences, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China)
- 2. Department of Chemistry, Sichuan University, Chengdu (China)
Description
The electronic structure of SrAl2O4 is calculated by density functional method and exchange and correlation have been treated by the generalized gradient approximation within the scheme due to Perdew-Burke-Ernzerhof. The bond length and bond covalency are also calculated by chemical bond method. Compared with the SrAl2O4 bulk crystal, the bond covalency of nanocrystal has an increasing trend; its band gap also is wider; the bond lengths of SrAl2O4 nanocrystal become shorter, which is responsible for the change of the covalency and band gap
Additional details
Identifiers
- DOI
- 10.1016/j.jssc.2004.11.032;
- PII
- S0022-4596(04)00632-2;
Publishing Information
- Journal Title
- Journal of Solid State Chemistry
- Journal Volume
- 178
- Journal Issue
- 1
- Journal Page Range
- p. 230-233
- ISSN
- 0022-4596
- CODEN
- JSSCBI
INIS
- Country of Publication
- United States
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 37034191
- Subject category
- S37: INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY;
- Descriptors DEI
- ALUMINIUM COMPOUNDS; BOND LENGTHS; CHEMICAL BONDS; COVALENCE; CRYSTALS; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; MONOCLINIC LATTICES; NANOSTRUCTURES; OXIDES; STRONTIUM COMPOUNDS
- Descriptors DEC
- ALKALINE EARTH METAL COMPOUNDS; CALCULATION METHODS; CHALCOGENIDES; CRYSTAL LATTICES; CRYSTAL STRUCTURE; DIMENSIONS; LENGTH; OXYGEN COMPOUNDS; VARIATIONAL METHODS
Optional Information
- Copyright
- Copyright (c) 2004 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.