Table 1. Spin exchange parameters and Neel temperature of perovskite systems considered in this work.
| JO (meV) | JH (meV) | J3 (meV) | J4 (meV) | TN (K) | |
|---|---|---|---|---|---|
| SrCrO2H (opt.) | 23.95 | 3.26 | −0.96 | 0.34 | 285 |
| SrCrO2H (cubic) | 29.69 | 1.27 | −1.26 | 0.69 | 325 |
| LaCrO3 (opt.) | 8.88 | – | – | 0.38 | 137 |
| LaCrO3 (cubic) | 14.25 | – | – | 0.73 | 204 |
| SrVO2H (opt.) | 23.54 | 1.88 | −0.71 | 0.17 | 255 |
| SrFeO2H (opt.) | 39.63 | 89.26 | −4.42 | 4.22 | 950 |
| SrFeO2H (cubic) | 42.89 | 70.41 | −3.89 | −0.91 | 922 |
In SrCrO2H, SrVO2H, and SrFeO2H, the spin exchange paths JO, JH, J3, and J4 are defined in Fig. 1a. Positive (negative) values indicate that the spin exchange interactions are AFM (FM). The exchange parameters are effective by setting the spin magnitude to 1. In LaCrO3, JO is the average NN spin exchange parameter and J4 is the average NNN spin exchange parameter. “opt.” refers to the structure optimized by GGA + U calculations, while “cubic” refers to the cubic perovskite structure.