Title: First-principles investigation of the electronic and magnetic properties of ZnO nanosheet with intrinsic defects
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 [Math Processing Error] plays a critical role of the magnetism. Furthermore, the ground magnetic coupling between the Zn vacancies is ferromagnetic.
Publication Year: 2014
Publication Date: 2014-01-01
Language: en
Type: article
Indexed In: ['crossref']
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Cited By Count: 29
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