• 文献标题:   Band-structure topologies of graphene: Spin-orbit coupling effects from first principles
  • 文献类型:   Article
  • 作  者:   GMITRA M, KONSCHUH S, ERTLER C, AMBROSCHDRAXL C, FABIAN J
  • 作者关键词:   ab initio calculation, apw calculation, band structure, electronic structure, graphene, spinorbit interaction
  • 出版物名称:   PHYSICAL REVIEW B
  • ISSN:   1098-0121
  • 通讯作者地址:   Univ Regensburg
  • 被引频次:   357
  • DOI:   10.1103/PhysRevB.80.235431
  • 出版年:   2009

▎ 摘  要

The electronic band structure of graphene in the presence of spin-orbit coupling and transverse electric field is investigated from first principles using the linearized augmented plane-wave method. The spin-orbit coupling opens a gap of 24 mu eV (0.28 K) at the K(K-') point. It is shown that the previously accepted value of 1 mu eV, coming from the sigma-pi mixing, is incorrect due to the neglect of d and higher orbitals whose contribution is dominant due to symmetry reasons. The transverse electric field induces an additional (extrinsic) Bychkov-Rashba-type splitting of 10 mu eV (0.11 K) per V/nm, coming from the sigma-pi mixing. A "miniripple" configuration with every other atom shifted out of the sheet by less than 1% differs little from the intrinsic case.