• 文献标题:   Magnetic structure of hydrogen-induced defects on graphene
  • 文献类型:   Article
  • 作  者:   SOFO JO, USAJ G, CORNAGLIA PS, SUAREZ AM, HERNANDEZNIEVES AD, BALSEIRO CA
  • 作者关键词:  
  • 出版物名称:   PHYSICAL REVIEW B
  • ISSN:   2469-9950 EI 2469-9969
  • 通讯作者地址:   Penn State Univ
  • 被引频次:   37
  • DOI:   10.1103/PhysRevB.85.115405
  • 出版年:   2012

▎ 摘  要

Using density-functional-theory (DFT), Hartree-Fock, exact-diagonalization, and numerical-renormalization-group methods, we study the electronic structure of diluted hydrogen atoms chemisorbed on graphene. A comparison between DFT and Hartree-Fock calculations allows us to identify the main characteristics of the magnetic structure of the defect. We use this information to formulate an Anderson-Hubbard model that captures the main physical ingredients of the system while still allowing a rigorous treatment of the electronic correlations. We find that the large hydrogen-carbon hybridization puts the structure of the defect halfway between the one corresponding to an adatom weakly coupled to pristine graphene and that of a carbon vacancy. The impurity's magnetic moment leaks into the graphene layer where the electronic correlations on the C atoms play an important role in stabilizing the magnetic solution. Finally, we discuss the implications for the Kondo effect.