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Ciszewski, Dawid, 2025, "Supporting data for: "Theoretical limits of electron and hole doping in single-layer graphene from DFT calculations"", https://doi.org/10.58132/0XCKHE, Dane Badawcze UW, V1
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This dataset contains input files and calculated results supporting the study “Theoretical limits of electron and hole doping in single-layer graphene from DFT calculations”. The purpose of the dataset is to enable reproducibility and facilitate further investigation into the effects of extreme doping on structural, electronic, and phononic properties of graphene. The dataset includes Quantum ESPRESSO input and output files used for total energy, electronic structure, and phonon calculations and raw and processed phonon dispersion data illustrating the stability limits under various doping levels.
The study explores the full range of dynamically stable doping levels in graphene, using a jellium-background model combined with Migdal–Eliashberg theory to evaluate superconducting transition temperatures (Tc), electron–phonon coupling strengths (λ), and bonding character. Suffixes in the files represent doping levels, with which the files are associated.
Please consult the readme.txt file for additional information.
graphene, electron doping, hole doping, phonon dispersion, electronic structure, DFT calculations, Quantum ESPRESSO, LOBSTER, electron–phonon coupling, van Hove singularity, dynamical instability, superconductivity
CC0 Creative Commons Zero 1.0
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