Table 4. MGS, Energy Difference, ΔEFM-AFM, between the FM and AFM Configurations, and Critical Temperature, Tc, of Cr2B2, Fe2B2, and Zr2B2.
| MGS |
ΔEFM-AFM (meV) |
Tc (K) |
||||
|---|---|---|---|---|---|---|
| MBene | U = 0 | U ≠ 0 | U = 0 | U ≠ 0 | U = 0 | U ≠ 0 |
| ortho-Cr2B2 | FM | FM | –104.38 | –140.93 | 413 | 545 |
| hex-Cr2B2 | FM | AFM | –0.29 | +46.61 | 1 | 180 |
| ortho-Fe2B2 | FM | AFM | –108.12 | +540.66 | 418 | 2091 |
| hex-Fe2B2 | AFM | AFM | +46.84 | +581.53 | 181 | 2249 |
| ortho-Zr2B2 | NM | NM | ||||
| hex-Zr2B2 | NM | NM | ||||