Theoretical Study on Cation Vacancy Induced Magnetism in Bulk ZnO

Pei Liang; Le Wang

doi:10.4028/www.scientific.net/AMM.110-116.1397

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HomeApplied Mechanics and MaterialsApplied Mechanics and Materials Vols. 110-116Theoretical Study on Cation Vacancy Induced...

Theoretical Study on Cation Vacancy Induced Magnetism in Bulk ZnO

Abstract:

Based on first principle FP-LAPW calculations, the electronic structure and magnetic properties of ZnO with Zn cation vacancy has been investigated. We find that the cation vacancy defect can induce a magnetic moment of about 2μB/supercell. The magnetic moment mainly comes from 2p-orbitals of O atoms which surround the Zn vacancy. We also find that the two Zn vacancies in ZnO always coupled Ferro-magnetically. Furthermore, the system shows half metallic Ferro-magnetic properties with high Curie temperature.

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Periodical:

Applied Mechanics and Materials (Volumes 110-116)

Pages:

1397-1400

DOI:

https://doi.org/10.4028/www.scientific.net/AMM.110-116.1397

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Online since:

October 2011

Authors:

Pei Liang, Le Wang

Keywords:

Ferro-Magnetism, First-Principle, Zn Vacancy

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References

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DOI: 10.1016/j.commatsci.2011.02.022

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