Substrate Screening Effects in \textit{ab initio} Many-body Green's Function Calculations of Doped Graphene on SiC
ORAL
Abstract
Understanding many-electron interaction effects and the influence of the substrate in graphene-on-substrate systems is of great theoretical and practical interest. Thus far, both model Hamiltonian and ab initio GW calculations for the quasiparticle properties of such systems have employed crude models for the effect of the substrate, often approximating the complicated substrate dielectric matrix by a single constant. We develop a method in which the spatially-dependent dielectric matrix of the substrate (e.g., SiC) is incorporated into that of doped graphene to obtain an accurate total dielectric matrix. We present ab initio GW $+$ cumulant expansion calculations, showing that both the cumulant expansion (to include higher-order electron correlations) and a proper account of the substrate screening are needed to achieve agreement with features seen in ARPES. We discuss how this methodology could be used in other systems.
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Authors
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Derek Vigil-Fowler
University of California, Berkeley and Lawrence Berkeley National Lab
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Johannes Lischner
University of California, Berkeley and Lawrence Berkeley National Lab, UC Berkeley
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Steven G. Louie
University of California at Berkeley, Lawrence Berkeley National Lab, UC Berkeley and Lawrence Berkeley National Lab, University of California, Berkeley and Lawrence Berkeley National Lab, UC Berkeley, University of California, Berkeley, Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720