First-principles phonon calculations of Fe4+ impurity in SrTiO3
β Scribed by Blokhin, E; Kotomin, E A; Maier, J
- Book ID
- 111926893
- Publisher
- Institute of Physics
- Year
- 2012
- Tongue
- English
- Weight
- 412 KB
- Volume
- 24
- Category
- Article
- ISSN
- 0953-8984
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π SIMILAR VOLUMES
Self-and impurity diffusivities in body-centered-cubic (bcc) iron have been calculated within the formalisms of harmonic transitionstate theory and the Le Claire nine-frequency model for vacancy-mediated diffusion. The approach combines first-principles calculations of vacancy formation, migration,
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 [