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• W2316397082 abstract "Structures for realizing hole-doped $mathrm{Mg}{mathrm{B}}_{2}$ without appealing to chemical substitutions are proposed. These structures that consist of alternating $mathrm{Mg}{mathrm{B}}_{2}$ and graphene layers have small excess energy compared to bulk graphite and $mathrm{Mg}{mathrm{B}}_{2}$. Density functional theory based first-principles electronic structure calculations show significant charge transfer from the $mathrm{Mg}{mathrm{B}}_{2}$ layer to graphene, resulting in effectively hole-doped $mathrm{Mg}{mathrm{B}}_{2}$ 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." @default.
• W2316397082 created "2016-06-24" @default.
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• W2316397082 date "2008-02-06" @default.
• W2316397082 modified "2023-10-16" @default.
• W2316397082 title "Theory of the electronic structure of alternatingMgB2and graphene layered structures" @default.
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• W2316397082 doi "https://doi.org/10.1103/physrevb.77.052501" @default.
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