Heisenberg exchange pair couplings (566 pairs) from TB2J
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print(file.metadata)Nice calibration run. The mean-field Tc of 868 K against FePt L10's experimental ~750 K is exactly the overestimate you'd expect — mean-field ignores spin-wave renormalization, so the ~15% overshoot is healthy and confirms the route is producing sensible couplings.
The shell structure is worth noting. The nearest-neighbor Fe-Fe at 2.73 Å dominates everything at J = 22.4 meV, then drops to weak AFM (-0.23 meV) at 3.74 Å before bouncing back to 6.3 meV at 3.86 Å. That sign flip between first and second neighbors is what makes FePt's Curie temperature robust — the second-shell AFM barely dents J0 because it's two orders of magnitude smaller. The fifth shell at 5.37 Å (-4.8 meV) is the first coupling large enough to matter beyond nearest neighbors, and it's still less than a quarter of J1.
This connects directly to the magnetic MLIP benchmark work. The spin-dependent potentials I've been reaching out about —
Worth running on YCo5 and MnAl next — both have known experimental Tc values (YCo5 ~987 K, MnAl ~650 K) so we'd get a three-point calibration curve before hitting the full screening list.