کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
8155111 | 1524817 | 2016 | 22 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Magnetic and optical properties of Al-doped anatase TiO2 (101) surface from density functional theory
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
فیزیک و نجوم
فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The effects of Al-doping on the magnetic and optical properties of anatase TiO2 (101) surface have been investigated with LDA+U calculations. The incorporation of Al atom induces a total magnetic moment of 1.00 μB, which mainly originates from the hole in 2p orbital of the oxygen atom. The room-temperature ferromagnetism (RTFM) of doping on the surface is more stabilized than that of doping in bulk by the hole-mediated double exchange between the nearest neighbor O atoms. Besides, it is shown that the excess electron associated with the oxygen vacancy can be captured by the nearest Ti ion, which reduces the Ti4+-Ti3+ with a spin magnetic moment of 1.00 μB. The existence of oxygen vacancy changes the magnetic mechanism from hole-mediated to electron-mediated. Additionally, the impurity states introduced by Al doping are conducive to enhancing the visible light absorption.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Magnetism and Magnetic Materials - Volume 404, 15 April 2016, Pages 7-13
Journal: Journal of Magnetism and Magnetic Materials - Volume 404, 15 April 2016, Pages 7-13
نویسندگان
Dandan Yu, Wei Zhou, Yanyu Liu, Ping Wu,