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A DFT study of the perovskite and hexagonal phases of BaTiO3
- Source :
- Computational Materials Science. 34:157-165
- Publication Year :
- 2005
- Publisher :
- Elsevier BV, 2005.
-
Abstract
- A geometry optimisation of the perovskite and hexagonal phases of BaTiO3 has been conducted using Density Functional Theory (DFT) within the Local Density Approximation (LDA) and Generalised Gradient Approximation (GGA) schemes. The LDA was found to give lattice parameters closer to experiment than the GGA. A study of oxygen vacancies in the hexagonal phase has been performed and the results suggest an O(1) type (face sharing) vacancy is more stable than an O(2) type (corner sharing) vacancy in the octahedral structure. In addition, the effect of different Ru doping concentrations on the structure and stability of the hexagonal phase has been investigated.
- Subjects :
- General Computer Science
Condensed matter physics
Chemistry
Hexagonal phase
General Physics and Astronomy
General Chemistry
Electronic structure
Condensed Matter::Materials Science
Computational Mathematics
Octahedron
Mechanics of Materials
Lattice (order)
Vacancy defect
Physics::Atomic and Molecular Clusters
General Materials Science
Density functional theory
Physics::Chemical Physics
Local-density approximation
Perovskite (structure)
Subjects
Details
- ISSN :
- 09270256
- Volume :
- 34
- Database :
- OpenAIRE
- Journal :
- Computational Materials Science
- Accession number :
- edsair.doi...........3f584c0a5205b02e8c893a7a721445a3
- Full Text :
- https://doi.org/10.1016/j.commatsci.2004.12.065