Table 2.
The calculated atomic magnetic moments (M atom) and the net magnetic moments per unit cell (M net) in μB with the PBE, PBEsol and LDA functionals.
| Structure | Functional | Matom | Mnet | ||
|---|---|---|---|---|---|
| D03-Mn3Ga | PBE | MnI: 3.00 (3.0340) | MnII: −1.53 (−1.5440) | Ga: 0.05 | 0.01 (0.0040) |
| PBEsol | MnI: 2.52 | MnII: 1.26 | Ga: 0.02 | 0.08 | |
| LDA | MnI: 1.95 | MnII: 0.94 | Ga: 0.01 | 0.31 | |
| D022-Mn3Ga | PBE | MnI: 2.85 (2.8841) | MnII: −2.32 (−2.3541) | Ga: 0.068 | 3.46 (3.5241) |
| PBEsol | MnI: 2.57 | Mn II: −2.11 | Ga: 0.05 | 3.22 | |
| LDA | Mn I: 1.73 | MnII: −1.34 | Ga: 0.02 | 1.86 | |
| L10-MnGa | PBE | Mn: 2.52 (2.5841) | Ga: −0.135 | 9.54 (9.8441) | |
| PBEsol | Mn: 2.40 | Ga: −0.11 | 9.16 | ||
| LDA | Mn: 2.20 | Ga: −0.07 | 8.48 | ||
| Co2MnSi | PBE | Co: 1.02 (1.0143) | Mn: 2.98 (3.0843) | Si: −0.03 | 5.00 (5.0043) |
| PBEsol | Co: 1.04 | Mn: 2.91 | Si: −0.03 | 4.97 | |
| LDA | Co: 1.05 | Mn: 2.85 | Si: −0.02 | 4.93 | |