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
First-principles study of the structural, elastic, electronic and optical properties of the monoclinic BiScO3
โ Scribed by Chenliang Li; Zhenqing Wang; Chaoying Wang
- Publisher
- Elsevier Science
- Year
- 2011
- Tongue
- English
- Weight
- 412 KB
- Volume
- 406
- Category
- Article
- ISSN
- 0921-4526
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
We have performed first-principles study on the bonding nature, elastic property and hardness of vanadium diboride (VB 2 ). The nature of chemical bonding can be recognized as a combination of covalent, ionic and metallic bonds from their electronic structures. Density of state, valence charge densi
The structural, optical and elastic properties of cubic HfO 2 were studied using the plane-wave ultrasoft pseudopotential technique based on the first-principles density-functional theory (DFT). The groundstate properties such as lattice parameter and bulk modulus were calculated and these results a