Publications Repository - Helmholtz-Zentrum Dresden-Rossendorf
1 PublicationData publication: Implementing electronic signatures of graphene and hexagonal boron nitride in twisted bilayer molybdenum disulfide
Arnold, F. M.; Ghasemifard, A.; Kuc, A. B.; Heine, T.
"ReaxFF_structure_optimization.zip": contains the inputs and outputs for all structure optimizations for ML, BL, and tBL systems using the Reax force field, performed using LAMMPS.
" bilayer_verification_ReaxFF_with_DFT.zip": contains the inputs and outputs for verifying the results of the Reax force field by running DFT geometry optimization and total energy calculations in FHI-aims for the high-symmetry bilayer stackings.
"QATK_band_structures_and_eff_mass.zip": contains the inputs and outputs of all calculations done via QuantumATK (QATK), including calculations for ML, BL, and tBL systems on DFT and DFTB level of theory.
"TB_fit.zip": contains the Python scripts and input data (DFTB band structure) used to fit the TB Hamiltonians as described in the Methods section and shown in the Supplementary Material.
"effective_masses_from_bands.zip": contains the extraction of the effective hole masses from the bands calculated at the DFTB level of theory in QATK.
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- DOI: 10.1016/j.mattod.2024.01.012 references this (Id 37274) publication
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Implementing electronic signatures of graphene and hexagonal boron nitride in …
ROBIS: 37273 has used this (Id 37274) publication of HZDR-primary research data
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Reseach data in external data repository
Publication year 2023
License: Creative Commons Attribution 4.0 International
Hosted on ZENODO: Link to location
DOI: 10.26434/chemrxiv-2023-rx2fz
Permalink: https://www.hzdr.de/publications/Publ-37274