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arXiv · 2607.28296

An iterative method bridging DFT, disorder averaging, and experiment in intercalated materials: application to Au-intercalated graphene

Poonam Kumari·Alberto Zobelli·Igor de Melo Froldi·Adeline Crepieux·Laurent Simon·Cristina Bena
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Abstract

Intercalation can strongly modify the electronic dispersion of a host material, as directly revealed by angle-resolved photoemission spectroscopy (ARPES). We develop a general iterative method combining density functional theory (DFT), tight-binding (TB), disorder averaging within the self-consistent T-matrix approximation (SCTMA), and experiment, to construct an effective model of the intercalated system. DFT identifies the relevant microscopic degrees of freedom and constrains selected model parameters, while comparison of SCTMA calculations with experiment guides their further refinement. We apply this method to graphene intercalated with Au clusters and show that it reproduces the main ARPES signatures of the Au-cluster phase, including the broadening of the V12an Hove singularity and the emergence of kink-like features in the dispersion. The essential microscopic ingredients identified by the analysis are the hybridization between selected intercalant orbitals and the graphene states, together with an intercalation-induced local scattering potential.

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Poonam Kumari, Alberto Zobelli, Igor de Melo Froldi, Adeline Crepieux, Laurent Simon, Cristina Bena. 2026-07-30. An iterative method bridging DFT, disorder averaging, and experiment in intercalated materials: application to Au-intercalated graphene. https://arxiv.org/abs/2607.28296

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