Theory of the electronic structure of alternating MgB2 and graphene layered structures

Peihong Zhang, Susumu Saito, Steven G. Louie, and Marvin L. Cohen
Phys. Rev. B 77, 052501 – Published 6 February 2008

Abstract

Structures for realizing hole-doped MgB2 without appealing to chemical substitutions are proposed. These structures that consist of alternating MgB2 and graphene layers have small excess energy compared to bulk graphite and MgB2. Density functional theory based first-principles electronic structure calculations show significant charge transfer from the MgB2 layer to graphene, resulting in effectively hole-doped MgB2 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.

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  • Received 2 January 2008

DOI:https://doi.org/10.1103/PhysRevB.77.052501

©2008 American Physical Society

Authors & Affiliations

Peihong Zhang

  • Department of Physics, State University of New York at Buffalo, Buffalo, New York 14260, USA

Susumu Saito

  • Department of Physics, Tokyo Institute of Technology, Meguro-ku, Tokyo, 152-8551, Japan

Steven G. Louie and Marvin L. Cohen

  • Department of Physics, University of California, Berkeley, California 94720, USA and Materials Sciences Division, Lawrence Berkeley Laboratory, Berkeley, California 94720, USA

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Issue

Vol. 77, Iss. 5 — 1 February 2008

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