DFT study of Ag and La codoped BaTiO 3
| Autor: | Frank Maldonado, Arvids Stashans |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
010302 applied physics
Work (thermodynamics) Materials science Condensed matter physics Thermodynamic equilibrium 02 engineering and technology General Chemistry Conductivity 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Crystal Condensed Matter::Materials Science Computational chemistry Electrical resistivity and conductivity 0103 physical sciences Coulomb Density of states General Materials Science Density functional theory 0210 nano-technology |
| Zdroj: | Journal of Physics and Chemistry of Solids. 102:136-141 |
| ISSN: | 0022-3697 |
| Popis: | Density functional theory and generalized gradient approximation including a Hubbard-like term was used in the present work to analyse structure as well as electronic and electrical properties of Ag and La codoped BaTiO 3 material. Intrinsic oxygen vacancy defect has been taken into consideration throughout the calculations. Results on atomic shifts indicate the significance of Coulomb electrostatic interaction in finding equilibrium state of the system. It is shown that the n -type electrical conductivity should be expected as a result of codoping. Computed concentrations of free-carriers manifest the advantage of codoping procedure compared to the single impurity doping in the BaTiO 3 crystal. It is also shown that oxygen vacancy alone can produce the n -type conductivity. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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