Structures for realizing hole-doped MgB2 without appealing to chemical substitutions are proposed. These structures which 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. Substantial enhancement in the density of states at the Fermi level of the proposed structure is predicted.
@article{arxiv.cond-mat/0702625,
title = {Hole doping MgB$_2$ without chemical substitution},
author = {Peihong Zhang and Susumu Saito and Steven G. Louie and Marvin L. Cohen},
journal= {arXiv preprint arXiv:cond-mat/0702625},
year = {2007}
}