Table 2. Magnetic Ground-State Calculations for Orthorhombic CeMoN3 and CeWN3 Performed with r2SCANa.
| formula | initial configuration | total energy (eV/atom) | net Ce moment (μB) | net M moment (μB) | net moment (μB) | ΔEgs (meV/atom) |
|---|---|---|---|---|---|---|
| CeMoN3 | FM | –18.0105 | –0.25 | –0.136 | –0.386 | 0 |
| AFM-1 | –18.0104 | –0.001 | 0 | –0.001 | 0.0945 | |
| AFM-2 | –18.0105 | 0.006 | 0.004 | 0.01 | 0.0505 | |
| CeWN3 | FM | –23.1576 | 0.456 | 0.02 | 0.476 | 2.3705 |
| AFM-1 | –23.1590 | –0.004 | –0.002 | –0.006 | 0.9115 | |
| AFM-2 | –23.1600 | 0.201 | –0.022 | 0.179 | 0 |
a
ΔEgs is the energy of that magnetic configuration above the lowest energy magnetic configuration considered. FM = initial high-spin ferromagnetic ordering. AFM = initial high-spin anti-ferromagnetic ordering. AFM-1 and AFM-2 differ in the arrangement of positive and negative spins. M refers to either Mo or W.