Stable Intrinsic Long Range Antiferromagnetic Coupling in Dilutely V Doped Chalcopyrite
Weiyi Gong, Ching-Him Leung, Chuen-Keung Sin, Jingzhao Zhang, Xiaodong Zhang, Bin Xi, Junyi Zhu**
Department of Physics, The Chinese University of Hong Kong, Hong Kong
Abstract ：A stable and long-range antiferromagnetic (AFM) coupling without charge carrier mediators has been searched for a long time, but the existence of this kind of coupling is still lacking. Based on first principle calculations, we systematically study carrier free long-range AFM coupling in four transition metal chalcopyrite systems: ABTe$_2$ (A = Cu or Ag, B = Ga or In) in the dilute doping case. The AFM coupling is mainly due to the $p$–$d$ coupling and electron redistribution along the interacting chains. The relatively small energy difference between $p$ and $d$ orbitals, as well as between dopants and atoms in the middle of the chain can enhance the stability of long-range AFM configurations. A multi-band Hubbard model is proposed to provide fundamental understanding of long-range AFM coupling.
收稿日期: 2019-10-03
出版日期: 2020-01-18
:
75.50.Pp
(Magnetic semiconductors)
71.15.Mb
(Density functional theory, local density approximation, gradient and other corrections)
75.30.Et
(Exchange and superexchange interactions)
引用本文:
. [J]. 中国物理快报, 2020, 37(2): 27501-.
链接本文:
https://cpl.iphy.ac.cn/CN/10.1088/0256-307X/37/2/027501
或
https://cpl.iphy.ac.cn/CN/Y2020/V37/I2/27501
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2020, Vol. 37 
