• 文献标题:   Theory of the electronic structure of alternating MgB(2) and graphene layered structures
  • 文献类型:   Article
  • 作  者:   ZHANG P, SAITO S, LOUIE SG, COHEN ML
  • 作者关键词:  
  • 出版物名称:   PHYSICAL REVIEW B
  • ISSN:   1098-0121
  • 通讯作者地址:   SUNY Buffalo
  • 被引频次:   11
  • DOI:   10.1103/PhysRevB.77.052501
  • 出版年:   2008

▎ 摘  要

Structures for realizing hole-doped MgB(2) without appealing to chemical substitutions are proposed. These structures that consist of alternating MgB(2) and graphene layers have small excess energy compared to bulk graphite and MgB(2). Density functional theory based first-principles electronic structure calculations show significant charge transfer from the MgB(2) layer to graphene, resulting in effectively hole-doped MgB(2) and electron-doped graphene. Substantial enhancement in the density of states at the Fermi level and significant in-plane lattice expansion of the proposed structures are predicted. These structures combines three important factors, namely, hole doping, high density of states at the Fermi level, and in-plane lattice expansion, that are favorable for a strong electron-phonon coupling.