First-principles calculations are performed to investigate the magnetic characteristics in the tripotassium doped picene, especially for the effects induced by the volume variations. When changing volume, both crystal lattice constants and atomic positions are optimized. For the system with the experimental crystal volume, the doped picene shows a weak antiferromagnetic instability. When the volume expands from this experimental crystal volume, the antiferromagnetic spin ordering becomes clear. The electronic structures show that the magnetism comes from the spin unbalance on the orbitals of the C atoms. On the contrary, both ferromagnetic and antiferromagnetic spin orderings are strongly suppressed as the volume is reduced. Our results indicate that the magnetism is sensitive to the variation of volume or pressure in the tripotassium doped picene. No metal-insulator transition is observed for several considered volumes.
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7 May 2013
PROCEEDINGS OF THE 55TH ANNUAL CONFERENCE ON MAGNETISM AND MAGNETIC MATERIALS
14-18 November 2010
Atlanta, Georgia
Research Article|
Magnetism and Magnetic Materials|
March 21 2013
First-principles investigations on the magnetic property in tripotassium doped picene
Guo-Hua Zhong;
1
Center for Photovoltaics and Solar Energy, Shenzhen Institutes of Advanced Technology, Chinese Academy of Sciences and The Chinese University of Hong Kong,
Shenzhen 518055, People's Republic of China
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Chao Zhang;
Chao Zhang
2
Beijing Computational Science Research Center
, Beijing 100084, People's Republic of China
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Guang-Fen Wu;
Guang-Fen Wu
1
Center for Photovoltaics and Solar Energy, Shenzhen Institutes of Advanced Technology, Chinese Academy of Sciences and The Chinese University of Hong Kong,
Shenzhen 518055, People's Republic of China
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Zhong-Bing Huang;
Zhong-Bing Huang
3
Faculty of Physics and Electronic Technology, Hubei University
, Wuhan 430062, People's Republic of China
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Xiao-Jia Chen;
Xiao-Jia Chen
4
Geophysical Laboratory, Carnegie Institution of Washington
, Washington, DC 20015, USA
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Hai-Qing Lin
Hai-Qing Lin
1
Center for Photovoltaics and Solar Energy, Shenzhen Institutes of Advanced Technology, Chinese Academy of Sciences and The Chinese University of Hong Kong,
Shenzhen 518055, People's Republic of China
2
Beijing Computational Science Research Center
, Beijing 100084, People's Republic of China
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a)
Author to whom correspondence should be addressed. Electronic mail: gh.zhong@siat.ac.cn.
J. Appl. Phys. 113, 17E131 (2013)
Article history
Received:
October 27 2012
Accepted:
December 17 2012
Citation
Guo-Hua Zhong, Chao Zhang, Guang-Fen Wu, Zhong-Bing Huang, Xiao-Jia Chen, Hai-Qing Lin; First-principles investigations on the magnetic property in tripotassium doped picene. J. Appl. Phys. 7 May 2013; 113 (17): 17E131. https://doi.org/10.1063/1.4795849
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