skip to main content

SciTech ConnectSciTech Connect

Title: Room-temperature ferromagnetism and optical properties in Mg-doped TiO{sub 2}: A density functional theory investigation

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.
Authors:
; ;  [1]
  1. Department of Applied Physics, Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparing Technology, Faculty of Science, Tianjin University, Tianjin 300072 (China)
Publication Date:
OSTI Identifier:
22271113
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 115; Journal Issue: 12; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, 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