Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
8155111 | Journal of Magnetism and Magnetic Materials | 2016 | 22 Pages |
Abstract
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.
Related Topics
Physical Sciences and Engineering
Physics and Astronomy
Condensed Matter Physics
Authors
Dandan Yu, Wei Zhou, Yanyu Liu, Ping Wu,