Ab initio study of structural and electronic properties of BiAlO3 and BiGaO3
β Scribed by Hai Wang; Biao Wang; Rui Wang; QingKung Li
- Book ID
- 108239517
- Publisher
- Elsevier Science
- Year
- 2007
- Tongue
- English
- Weight
- 405 KB
- Volume
- 390
- Category
- Article
- ISSN
- 0921-4526
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## Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
The structural parameters, elastic, electronic, and optical properties of hexagonal BiAlO 3 were investigated by the density functional theory. The calculated structural parameters are in good agreement with previous calculation and experimental data. The structural stability of BiAlO 3 has been con
## Abstract Detailed __ab initio__ studies on the electronic structure and optical properties of the heavyβmetal azides have been performed using density functional theory within the generalized gradient approximation. An analysis of band structure, density of states, charge transfer, and bond orde