Density functional theory (DFT) investigation on the structure and electronic properties of the cubic perovskite PbTiO3
โ Scribed by Huizhi Lv; Hongwei Gao; Yue Yang; Lekun Liu
- Book ID
- 113459296
- Publisher
- Elsevier Science
- Year
- 2011
- Tongue
- English
- Weight
- 750 KB
- Volume
- 404
- Category
- Article
- ISSN
- 0926-860X
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
The electronic structure of the cubic perovskites SrTiO 3 , BaTiO 3 and PbTiO 3 is calculated by Hartree -Fock and density functional theory methods. Wannier-type atomic orbitals (WTAOs) are obtained from symmetrized combinations of Bloch states of some occupied and vacant bands by a variational met
The electronic structures of a lithium ion (Li + ) doped-graphene at the ground and low-lying excited states have been investigated by means of density functional theory (DFT) method. A graphene composed of 19 benzene rings was used as a model of graphene, while the edge carbon atom was terminated b