Room-temperature ferromagnetism and optical properties in Mg-doped TiO{sub 2}: A density functional theory investigation
- Department of Applied Physics, Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparing Technology, Faculty of Science, Tianjin University, Tianjin 300072 (China)
The magnetic and optical properties of Mg-doped anatase TiO{sub 2} have been theoretically investigated using the LDA+U method. The total induced moments are about 2 μ{sub B}, which mainly localize on the nearest apical oxygen atoms. Moreover, the hole-induced interactions indicate that the magnetic moments prefer to the ferromagnetic coupling with the antiferromagnetic state lying 1160 meV higher in energy. This implies that the ferromagnetic state can be stable against thermal fluctuations up to room temperature. Additionally, the Mg doping is able to enhance the absorption efficiency of solar spectrum, especially in the near-infrared light region, which origins from the isolated O 2p states above the valence-band maximum rather than the effect of band-gap narrowing.
- OSTI ID:
- 22271113
- Journal Information:
- Journal of Applied Physics, Vol. 115, Issue 12; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-8979
- Country of Publication:
- United States
- Language:
- English
Similar Records
Electronic structures and ferromagnetism of SnO{sub 2} (rutile) doped with double-impurities: First-principles calculations
Tunable Ferromagnetism and Thermally Induced Spin Flip in Vanadium‐Doped Tungsten Diselenide Monolayers at Room Temperature
Related Subjects
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ABSORPTION SPECTRA
ANTIFERROMAGNETISM
COUPLING
DENSITY FUNCTIONAL METHOD
DOPED MATERIALS
ELECTRONIC STRUCTURE
ENERGY GAP
FERROMAGNETISM
FLUCTUATIONS
HOLES
MAGNESIUM COMPOUNDS
MAGNETIC MOMENTS
OPTICAL PROPERTIES
TEMPERATURE RANGE 0273-0400 K
TITANIUM OXIDES