The structural relaxation and formation energies of intrinsic vacancies in cubic-BaTiO 3 were studied by using a first-principles planewave-based pseudopotential calculation. The calculated defect formation energies and the atomic relaxations were compared with previously reported data for SrTiO 3 [
The electronic structures and optical properties of BaTiO3 and SrTiO3 using first-principles calculations
โ Scribed by C.B. Samantaray; Hyunjun Sim; Hyunsang Hwang
- Publisher
- Elsevier Science
- Year
- 2005
- Tongue
- English
- Weight
- 229 KB
- Volume
- 36
- Category
- Article
- ISSN
- 0026-2692
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
First-principle calculations on the electronic structures and magnetic properties of Na doped in CuInSe 2 with different percentages reveal that the parameters and band gap increase with increasing Na. It reveals that the band gap increases 0.114 eV for 1/8 Cu replaced by Na, which exists in good ag
Electronic structure and optical properties of CuGaS 2 are calculated using the full potential linearized augmented plane wave plus local orbitals method. The calculated equilibrium lattice is in reasonable agreement with the experimental data. The electronic structures indicate that CuGaS 2 is a se