Converged Mulliken magnetic moments (FM: Sm spin +4.84 μB parallel to Co; net 13.06 μB/cell). PBE, 150 Ry, mixing 0.1, smearing 0.1 eV. Metastable: 0.71 eV/f.u. above the FiM ground state.
SmCo5 (mp-1429, P6/mmm)
Materials Project GGA structure of CaCu5-type SmCo5, unmodified. Used to check the new 4f-in-valence Sm basis on Ouro DFT (Sm spin vs Co spin ordering).
Nd and Sm on Ouro DFT: matched 4f bases, SmCo₅ gets the right spin order, and why +U isn't ready yet
Neodymium and samarium now have validated 4f-in-valence bases on Ouro DFT. SmCo₅ converges to the Hund's-rule state, with Sm spin against Co and 0.71 eV/f.u. lower, once the SCF is damped. DFT+U on an open 4f shell still wanders between states; this post covers what occupation-matrix control fixed and what it didn't.
/materials/structure/relax
/materials/thermo/ehull
/magnetism/curie-temperature
Created by route
Magnetic moments