Density functional calculations of carbon substituting for Zr in barium zirconate
| Autor: | Jonathan P. Goss, Meaad Al-Hadidi, Mark Rayson, Oras A. Al-Ani, Patrick R. Briddon |
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| Rok vydání: | 2017 |
| Předmět: |
010302 applied physics
Chemistry Oxide chemistry.chemical_element High capacity Nanotechnology 02 engineering and technology 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Inorganic Chemistry Crystal chemistry.chemical_compound Chemical physics Molecular vibration 0103 physical sciences Materials Chemistry Barium zirconate Laser frequency 0210 nano-technology Carbon Carbon impurities |
| Zdroj: | Journal of Crystal Growth. 468:728-731 |
| ISSN: | 0022-0248 |
| Popis: | Oxide perovskites such as BaZrO 3 possess many significant properties which render them useful in many technological and scientific applications such as sensors, optoelectronics, laser frequency doubling and high capacity memory cells. Several methods are used to grow BaZrO 3 crystal, and organic species that may be present during growth lead to carbon contamination. We have investigated, using density-functional theory, the role of carbon impurities on the structural, electrical and electronic properties of carbon substituting of Zr in cubic barium zirconate. The local vibrational modes of the defect centre has been calculated and we suggest it is a feasible route to experimental identification |
| Databáze: | OpenAIRE |
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