Computer modelling of defect structure and rare earth doping in LiCaAlF6and LiSrAlF6
| العنوان: | Computer modelling of defect structure and rare earth doping in LiCaAlF6and LiSrAlF6 |
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| المؤلفون: | Robert A. Jackson, D. F. Plant, J. B. Amaral, Mário E.G. Valerio |
| المصدر: | Journal of Physics: Condensed Matter. 15:2523-2533 |
| بيانات النشر: | IOP Publishing, 2003. |
| سنة النشر: | 2003 |
| مصطلحات موضوعية: | Range (particle radiation), Condensed matter physics, Mixed metal, Dopant, Chemistry, Doping, Inorganic chemistry, Rare earth, Structure (category theory), Condensed Matter Physics, Condensed Matter::Materials Science, General Materials Science, Computer modelling, Charge compensation |
| الوصف: | This paper describes a computational study of the mixed metal fluorides LiCaAlF6 and LiSrAlF6, which have potential technological applications when doped with a range of elements, especially those from the rare earth series. Potentials are derived to represent the structure and properties of the undoped materials, then defect properties are calculated, and finally solution energies for rare earth elements are calculated, enabling preferred dopant sites and charge compensation mechanisms to be predicted. |
| تدمد: | 1361-648X 0953-8984 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_________::50f4d630cfee4f62b51d928921f55f99 https://doi.org/10.1088/0953-8984/15/17/308 |
| رقم الأكسشن: | edsair.doi...........50f4d630cfee4f62b51d928921f55f99 |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 1361648X 09538984 |
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