Table 2 Calculated lattice constants, formation energies, magnetic moments and energy differences between possible structures of quaternary CoX′Y′Si compounds.
From: New quaternary half-metallic ferromagnets with large Curie temperatures
Systems (Type-I) | Lattice constant (Å) | Formation energy (eV) | ΔE (eV/f.u.) | ΔE′ (eV/f.u.) | Structure type | M (μ B /f.u.) |
|---|---|---|---|---|---|---|
CoYMnSi | 6.30 | −1.94 | 0.39 | 0.05 | TI | 4.55 |
CoZrMnSi | 5.96 | −2.23 | 1.14 | 0.82 | TI | 0.00 |
CoNbMnSi | 5.85 | −1.74 | 0.69 | 0.85 | TI | 1.00 |
CoMoMnSi | 5.84 | −1.90 | −0.21 | 0.67 | TII | 2.33 |
CoTcMnSi | 5.79 | −3.14 | −0.89 | 0.84 | TII | 3.00 |
CoRuMnSi | 5.79 | −2.70 | −1.38 | 0.85 | TII | 4.00 |
CoRhMnSi | 5.83 (5.8449) | −2.82 | −1.46 | 0.81 | TII | 5.00 (5.0049) |
CoPdMnSi | 5.90 | −2.06 | −0.67 | 0.51 | TII | 4.90 |
CoAgMnSi | 5.96 | −0.38 | 0.05 | 0.28 | TI | 3.53 |
CoYFeSi | 6.08 | −2.14 | 0.91 | 0.81 | TI | 0.00 |
CoZrFeSi | 5.96 (5.9721) | −3.33 | 1.19 | 1.24 | TI | 1.00 (1.0021) |
CoNbFeSi | 5.88 | −2.31 | 0.77 | 1.06 | TI | 1.99 |
CoMoFeSi | 5.84 | −1.42 | −0.05 | 0.39 | TII | 2.83 |
CoTcFeSi | 5.80 | −2.65 | −0.67 | 0.49 | TII | 3.89 |
CoRuFeSi | 5.78 (5.77314) | −3.12 | −1.02 | 0.52 | TII | 4.66 (4.8014) |
CoRhFeSi | 5.80 | −2.10 | −0.78 | 0.21 | TII | 4.90 |
CoPdFeSi | 5.86 | −1.48 | −0.23 | 0.06 | TII | 4.00 |
CoAgFeSi | 5.88 | −0.10 | 0.09 | 0.18 | TI | 2.71 |
