Temperature-mediated magnetism in Fe-doped ZnO semiconductors

Xiao J, Frauenheim T, Heine T, Kuc A (2013)

Publication Type: Journal article

Publication year: 2013

Journal

Journal of Physical Chemistry C American Chemical Society

Book Volume: 117

Pages Range: 5338-5342

Journal Issue: 10

DOI: 10.1021/jp400429s

Abstract

We have employed first-principles calculations with PBE0 hybrid functional to study the magnetic origin of Fe-doped ZnO semiconductors. Density functional theory predicts antiferromagnetic ordering for Fe2+-substituted ZnO materials. Origins of magnetic ordering are attributed directly to the local ordering of Fe in the ZnO matrix. Fe3+ induced magnetism is studied for models exhibiting a zinc vacancy or an interstitial oxygen atom. In both cases Fe3+ couples antiferromagnetically. Taking into account the temperature-dependent relative Gibbs energy, the magnetic ordering of Fe 2+ and Fe3+ with interstitial oxygen atoms is changed from anti- to ferromagnetic with increasing T. This indicates that the Fe-doped ZnO magnetism is highly dependent on temperature. © 2013 American Chemical Society.

Involved external institutions

Jacobs University Bremen gGmbH DE Germany (DE)

How to cite

APA:

Xiao, J., Frauenheim, T., Heine, T., & Kuc, A. (2013). Temperature-mediated magnetism in Fe-doped ZnO semiconductors. Journal of Physical Chemistry C, 117(10), 5338-5342. https://doi.org/10.1021/jp400429s

MLA:

Xiao, Jianping, et al. "Temperature-mediated magnetism in Fe-doped ZnO semiconductors." Journal of Physical Chemistry C 117.10 (2013): 5338-5342.

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