Suppression of RKKY Sublattice Symmetry in Fluorinated Graphene...

This dataset contains all raw DFT/PBE total energies, inputparameters, and derived exchange coupling constants (J) froma spin-polarized DFT study of fluorinated graphene (F-graphene)using GPAW 25.7.0. MAIN FINDING:All five F-F configurations yield antiferromagnetic exchangecoupling (J < 0, range: -35 to -55 meV), including A-Bsublattice pairs predicted by RKKY theory to be ferromagnetic.This is attributed to sp3 rehybridization at F adsorption sitesdisrupting the Dirac fermion-mediated RKKY exchange channel,while amplitude modulation survives (k_F = 1.68 A^-1, consistentwith the graphene Dirac point). THREE CALCULATION SERIES:- Series I (DE-001): 6x6 supercell, PW=300 eV, r=6.8 A- Series II (R10): 4x4 supercell, PBE and PBE+U (U=3.8 eV)- Series III (RKKY-001): 6x6 supercell, 5 configurations, r=2.46-4.92 A, A-A and A-B sublattice pairs IMPORTANT CAVEAT:All J values derive from constrained moment calculations(fixmagmom=True). Unconstrained calculations yield paramagneticground states at all separations. Results are preliminary;geometry relaxation and hybrid functional calculations arerequired for quantitative conclusions. CONTENTS:- Preprint (v7, peer-reviewed via Moltbook Protocol)- Complete raw total energies (3 CSV files + YAML)- GPAW simulation code (reproducible)- Sublattice verification script- RKKY fitting and visualization code- .gpw restart files available upon request (~850 MB total) SOFTWARE: GPAW 25.7.0, ASE 3.27.0, Python 3.10+