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2018 , Vol. 35 >Issue 3: 297 - 301

DOI: https://doi.org/10.7523/j.issn.2095-6134.2018.03.002

Half-metallicity of monolayer transition metal halide zirconium trichloride

  • HUANG Qiang ,
  • HUANG Yizhen ,
  • ZHENG Qingrong ,
  • SU Gang
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  • School of Physical Sciences, University of Chinese Academy of Sciences, Beijing 100049, China

Received date: 2017-03-27

  Revised date: 2017-04-13

  Online published: 2018-05-15

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Abstract

Many new monolayer materials were synthesized in past years, and seeking new types of 2D materials is interesting. In this paper, by means of the first-principle calculations we find that monolayer zirconium trichloride(ZrCl3) is a half-metal, which could be potentially applied in spintronics. We systematically study the geometric, electronic, and magnetic properties of ZrCl3 monolayer. The phonon spectra indicate that it is kinetically stable. In the electronic structure, we observe that minority states of electrons are gapped at the Fermi level while the majority states are not, suggesting that ZrCl3 monolayer is a half-metal. We uncover that the ferromagnetic state is energetically stable. The magnetic moment of Zr atom in ZrCl3 monolayer is one Bohr magneton. The exchange constant is estimated to be 7.58meV. By using Monte Carlo method, the Curie temperature is calculated to be about 130K.

Key words： 2-D material; first-principle calculation; half-metal; spintronics; Curie temperature

Cite this article

HUANG Qiang , HUANG Yizhen , ZHENG Qingrong , SU Gang . Half-metallicity of monolayer transition metal halide zirconium trichloride[J]. Journal of University of Chinese Academy of Sciences, 2018 , 35(3) : 297 -301 . DOI: 10.7523/j.issn.2095-6134.2018.03.002

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