Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1560855 | Computational Materials Science | 2014 | 5 Pages |
Abstract
We studied the electronic and magnetic properties of ZnO nanosheet with intrinsic defects using the first-principles method based on the density functional theory. The ZnO nanosheet with VO does not exhibit magnetism. However, the ZnO nanosheet with a single VZn has the magnetic ground state and the calculated total magnetic moment is 1.60 μB that mainly originates from the unpaired O 2p electrons. Formation energy calculation directly indicates that the VZn0 plays a critical role of the magnetism. Furthermore, the ground magnetic coupling between the Zn vacancies is ferromagnetic.
Related Topics
Physical Sciences and Engineering
Engineering
Computational Mechanics
Authors
Guoping Qin, Xinqiang Wang, Ji Zheng, Chunyang Kong, Bing Zeng,