Table 1. Structural information and magnetic moment of Fe3S4 from different calculations.
| PBE | HSE (I) | HSE (II) | |
|---|---|---|---|
| a | 6.695(9.468) | 7.091(10.029) | 7.120 |
| b | 6.695(9.468) | 7.091(10.029) | 7.090 |
| c | 9.468 | 10.029 | 10.080 |
| β | 90.000 | 90.000 | 90.009 |
| magnetic moment | 1.9 | 4.0 | 4.0 |
| FeA-S | 2.133 | 2.257 | 2.245 (FeA-S2) |
| 2.284 (FeA-S1) | |||
| FeB-S | 2.320 | 2.459 | 2.446 (FeB1-S2) |
| 2.458 (FeB1-S1) | |||
| 2.470 (FeB2-S2) | |||
| 2.492 (FeB2-S1) |
HSE(I) and HSE(II) are calculations with different initial spin states. (see text) The numbers in the brackets are lattice parameters corresponding to the cubic cell. The units of distance and magnetic moment are in Å and μB, respectively.