• 文献标题:   Ferromagnetism induced by C doped graphene-like ZnO films with different concentrations
  • 文献类型:   Article
  • 作  者:   WEN JQ, TONG X, LEI YT, TIAN PH, WU H, HE WL, ZHANG JM
  • 作者关键词:   c doped gzno, firstprinciples method, electronic structure, magnetic propertie
  • 出版物名称:   SOLID STATE COMMUNICATIONS
  • ISSN:   0038-1098 EI 1879-2766
  • 通讯作者地址:   Xian Shiyou Univ
  • 被引频次:   0
  • DOI:   10.1016/j.ssc.2019.113663
  • 出版年:   2019

▎ 摘  要

The geometrical and magnetic properties of C atoms doped graphene-like ZnO (g-ZnO) monolayer supercell with the concentrations of 6.25%, 12.5% 18.75% and 25% has been calculated using the first-principles method. The calculated results indicate that C doped g-ZnO monolayer causes the structural distortion. G-ZnO monolayer with one O atom substituted by one C atom is ferromagnetic (FM) half-metal. When the doped concentration of C is 12.5% 18.75% and 25%, the models present strong FM metal properties. The hybridization between C atoms and neighboring host atoms results in the spin polarization between C(2p)-Zn(4d)-O(2p), which causes strong FM properties.