Hole localization in Al doped silica: A DFT+U description
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چکیده
منابع مشابه
Hole localization in Al doped silica: A DFT + U description.
Despite density functional theory (DFT) being the most widely used ab initio approach for studying the properties of oxide materials, the modeling of localized hole states in doped or defective oxides can be a challenge. The electronic hole formed when silica is doped with aluminum is such a defect, for which a DFT description of the atomic and electronic structures has previously been found to...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2006
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.2354468