Issue 92, 2014

Possible mechanism for d0 ferromagnetism mediated by intrinsic defects

Abstract

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.

Graphical abstract: Possible mechanism for d0 ferromagnetism mediated by intrinsic defects

Supplementary files

Article information

Article type
Paper
Submitted
25 Jun 2014
Accepted
30 Sep 2014
First published
30 Sep 2014

RSC Adv., 2014,4, 50759-50764

Author version available

Possible mechanism for d0 ferromagnetism mediated by intrinsic defects

Z. Zhang, U. Schwingenschlögl and I. S. Roqan, RSC Adv., 2014, 4, 50759 DOI: 10.1039/C4RA06237J

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