• 文献标题:   Effects of biaxial strain on the impurity-induced magnetism in P-doped graphene and N-doped silicene: a first principles study
  • 文献类型:   Article
  • 作  者:   HERNANDEZTECORRALCO J, MEZAMONTES L, CIFUENTESQUINTAL ME, DE COSS R
  • 作者关键词:   sp magnetism, magnetic phase transition, graphene, silicene, strain, doping
  • 出版物名称:   JOURNAL OF PHYSICSCONDENSED MATTER
  • ISSN:   0953-8984 EI 1361-648X
  • 通讯作者地址:   IPN
  • 被引频次:   0
  • DOI:   10.1088/1361-648X/ab78c0
  • 出版年:   2020

▎ 摘  要

The effects of biaxial strain on the impurity-induced magnetism in P-doped graphene (P-graphene) and N-doped silicene (N-silicene) are studied by means of spin-polarized density functional calculations, using the supercell approach. The calculations were performed for three different supercell sizes 4 x 4, 5 x 5, and 6 x 6, in order to simulate three different dopant concentrations 3.1, 2.0 and 1.4%, respectively. For both systems, the calculated magnetic moment is 1.0 mu(B) per impurity atom for the three studied concentrations. From the analysis of the electronic structure and the total energy as a function of the magnetization, we show that a Stoner-type model describing the electronic instability of the narrow impurity band accounts for the origin of sp-magnetism in P-graphene and N-silicene. Under biaxial strain the impurity band dispersion increases and the magnetic moment gradually decreases, with the consequent collapse of the magnetization at moderate strain values. Thus, we found that biaxial strain induces a magnetic quantum phase transition in P-graphene and N-silicene.