The optimized lattice constants a0 (in Å) with the FM state, the total (Mtot) magnetic moments (in μB) at equilibrium lattices, the total energy differences of FM with NM (EFM − ENM) and FM with AFM (EFM − EAFM) states (in eV), and the Curie temperatures (K) and Magnetic Anisotropy Energy (MAE) (μeV per (Ti + Ta) atom) for the high symmetry directions for (Ti2C)p/(Ta2C)q for p = q (3, 4, 5, 10).
| Composite (p/q) | a | M tot | E FM−NM | E FM−AFM | T C | (100) | (010) | (110) | (001) | (111) |
|---|---|---|---|---|---|---|---|---|---|---|
| (3/3) | 18.34 | 10.22 | −0.39 | −0.09 | 696 | 19 | 6 | 0.00 | 58 | 32 |
| (4/4) | 24.47 | 13.67 | −0.54 | −0.14 | 1082 | 20 | 5 | 0.00 | 104 | 38 |
| (5/5) | 30.58 | 17.85 | −0.69 | −0.11 | 850 | 21 | 6 | 0.00 | 106 | 38 |
| (10/10) | 61.21 | 36.18 | −1.40 | −0.09 | 696 | 9 | 3 | 0.00 | 25 | 9 |