Table 2 The calculated results including the bond length (dW-S, dW-Se, and dTM-S(Se)), the height difference (∆h), the total magnetic moment MT, the local magnetic moment ML of TM adatom, and MAE
TM | Side | dW-S (Å) | dW-Se (Å) | dTM-S(Se) (Å) | ∆h(Å) | ΜL (μB) | MT (μB) | MAE (meV) |
---|---|---|---|---|---|---|---|---|
Co | S | 2.51 | 2.52 | 2.12 | 1.24 | 0.92 | 1.00 | 0.79 |
Se | 2.41 | 2.66 | 2.22 | 1.37 | 0.93 | 1.00 | 2.68 | |
Fe | S | 2.51 | 2.53 | 2.16 | 1.21 | 1.83 | 2.00 | 2.66 |
Se | 2.42 | 2.67 | 2.24 | 1.36 | 1.88 | 2.00 | −0.95 | |
Mn | S | 2.47 | 2.54 | 2.21 | 1.36 | 2.73 | 3.00 | 3.88 |
Se | 2.43 | 2.61 | 2.31 | 1.45 | 2.78 | 3.00 | 3.33 | |
Cr | S | 2.47 | 2.54 | 2.41 | 1.82 | 4.80 | 6.00 | −2.72 |
Se | 2.42 | 2.57 | 2.60 | 1.91 | 4.86 | 6.00 | −0.57 | |
V | S | 2.50 | 2.53 | 2.31 | 1.70 | 2.90 | 5.00 | −4.19 |
Se | 2.42 | 2.62 | 2.42 | 1.84 | 2.98 | 5.00 | −2.76 |