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Half-metallic ferromagnetism in hypothetical wurtzite structure chromium chalcogenides

Published online by Cambridge University Press:  03 March 2011

Ming Zhang ,
Ekkes Brück ,
Frank R. de Boer ,
Guodong Liu ,
Haining Hu ,
Zhuhong Liu ,
Yuting Cui  and
Guangheng Wu
Ming Zhang*
Affiliation:
State Key Laboratory for Magnetism, Institute of Physics, Chinese Academy of Sciences,Beijing 100080, People’s Republic of China; and Van der Waals-Zeeman Instituut,Universiteit van Amsterdam, 1018XE Amsterdam, The Netherlands
Ekkes Brück
Affiliation:
Van der Waals-Zeeman Instituut, Universiteit van Amsterdam, 1018XE Amsterdam, The Netherlands
Frank R. de Boer
Affiliation:
Van der Waals-Zeeman Instituut, Universiteit van Amsterdam, 1018XE Amsterdam, The Netherlands
Guodong Liu
Affiliation:
State Key Laboratory for Magnetism, Institute of Physics, Chinese Academy of Sciences,Beijing 100080, People’s Republic of China
Haining Hu
Affiliation:
State Key Laboratory for Magnetism, Institute of Physics, Chinese Academy of Sciences,Beijing 100080, People’s Republic of China
Zhuhong Liu
Affiliation:
State Key Laboratory for Magnetism, Institute of Physics, Chinese Academy of Sciences,Beijing 100080, People’s Republic of China
Yuting Cui
Affiliation:
State Key Laboratory for Magnetism, Institute of Physics, Chinese Academy of Sciences,Beijing 100080, People’s Republic of China
Guangheng Wu
Affiliation:
State Key Laboratory for Magnetism, Institute of Physics, Chinese Academy of Sciences,Beijing 100080, People’s Republic of China
*
a) Address all correspondence to this author. e-mail: zm_info@yahoo.com.cn
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Abstract

The hypothetical wurtzite structure chromium chalcogenides were investigated through first-principle calculation within density-functional theory. All compounds are predicted to be true half-metallic ferromagnets with an integer Bohr magneton of 4 μB per unit. Their half-metallic gaps are 1.147, 0.885, and 0.247 eV at their equilibrium volumes for wurtzite-type CrM (M = S, Se, and Te), respectively. The half-metallicity can be maintained even when volumes are expanded by more than 20% for all compounds and compressed by more than 20%, 20%, and 5%, for CrS, CrSe, and CrTe, respectively.

Keywords

Electronic structureMagnetic propertiesAb initio calculation
Type
Articles
Information
Journal of Materials Research , Volume 19 , Issue 9 , September 2004 , pp. 2738 - 2741
Copyright
Copyright © Materials Research Society 2004

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