Possible mechanism for d0 ferromagnetism mediated by intrinsic defects
Type
ArticleKAUST Department
Physical Sciences and Engineering (PSE) DivisionMaterials Science and Engineering Program
Computational Physics and Materials Science (CPMS)
Semiconductor and Material Spectroscopy (SMS) Laboratory
Date
2014Permanent link to this record
http://hdl.handle.net/10754/563250
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Show full item recordAbstract
We examine the effects of several intrinsic defects on the magnetic behavior of ZnS nanostructures using hybrid density functional theory to gain insights into d0 ferromagnetism. Previous studies have predicted that the magnetism is due to a coupling between partially filled defect states. By taking into account the electronic correlations, we find an additional splitting of the defect states in Zn vacancies and thus the possibility of gaining energy by preferential filling of hole states, establishing ferromagnetism between spin polarized S 3p holes. We demonstrate a crucial role of neutral S vacancies in promoting ferromagnetism between positively charged S vacancies. S dangling bonds on the nanoparticle surface also induce ferromagnetism. This journal isPublisher
Royal Society of Chemistry (RSC)Journal
RSC Adv.ae974a485f413a2113503eed53cd6c53
10.1039/c4ra06237j