Temperature-mediated magnetism in Fe-doped ZnO semiconductors

Jianping Xiao; Thomas Frauenheim; Thomas Heine; Agnieszka Kuc

doi:10.1021/jp400429s

Temperature-mediated magnetism in Fe-doped ZnO semiconductors

Jianping Xiao, Thomas Frauenheim, Thomas Heine, Agnieszka Kuc

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

17 Citations (Scopus)

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.

Original language	English
Pages (from-to)	5338-5342
Number of pages	5
Journal	Journal of Physical Chemistry C
Volume	117
Issue number	10
DOIs	https://doi.org/10.1021/jp400429s
Publication status	Published - 2013 Mar 14

All Science Journal Classification (ASJC) codes

Electronic, Optical and Magnetic Materials
Energy(all)
Physical and Theoretical Chemistry
Surfaces, Coatings and Films

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10.1021/jp400429s

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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.",

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AU - Xiao, Jianping

AU - Frauenheim, Thomas

AU - Heine, Thomas

AU - Kuc, Agnieszka

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Y1 - 2013/3/14

N2 - 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.

AB - 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.

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Temperature-mediated magnetism in Fe-doped ZnO semiconductors

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