Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1594819 | Solid State Communications | 2010 | 5 Pages |
Abstract
Based on first-principles spin-polarized density functional theory calculations, the electronic and magnetic properties of nitrogen-doped monoclinic ββ-phase gallium oxide are investigated. Calculations predict that the spin-polarized state is stable with a magnetic moment of about 1.0 μB per nitrogen-dopant. The magnetic moment mainly arises from the p orbital of nitrogen, with a little contribution from the Oxygen atoms surrounding it. Magnetic coupling between different nitrogen atoms is discussed, and the results show that the hole-mediated short-range p–p exchange mechanism is responsible for the predicted ferromagnetism. Calculations also reveal that experimentally observed red-shift should be N-2p gap states to band transition.
Related Topics
Physical Sciences and Engineering
Materials Science
Materials Science (General)
Authors
Wen-Zhi Xiao, Ling-Ling Wang, Liang Xu, Qing Wan, An-Lian Pan,