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数学与物理学

二维过渡金属卤族化合物三氯化锆的半金属性

  • 黄强 ,
  • 黄易珍 ,
  • 郑庆荣 ,
  • 苏刚
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  • 中国科学院大学物理科学学院, 北京 100049

收稿日期: 2017-03-27

  修回日期: 2017-04-13

  网络出版日期: 2018-05-15

基金资助

国家自然科学基金(11574309)资助

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

摘要

近年来,新的二维材料不断被发现和合成,探索新型二维材料成为研究热点。采用第一性原理计算对不同二维材料进行筛选,发现二维三氯化锆(ZrCl3)具有半金属性质。系统研究二维三氯化锆的几何结构、电子结构和磁结构等性质,通过声子谱计算,发现其结构是动力学稳定的;通过电子结构计算,发现费米能级附近只存在自旋向上的电子态密度,显示二维三氯化锆具有半金属特性。通过比较其铁磁态和反铁磁态的能量,发现铁磁基态能量更低,每个金属Zr原子具有1个玻尔磁子的磁矩。估算出磁交换常数J=7.58 meV。结合蒙特卡洛模拟,估计出该体系的居里温度约为130 K。

本文引用格式

黄强 , 黄易珍 , 郑庆荣 , 苏刚 . 二维过渡金属卤族化合物三氯化锆的半金属性[J]. 中国科学院大学学报, 2018 , 35(3) : 297 -301 . DOI: 10.7523/j.issn.2095-6134.2018.03.002

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.

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