| Host properties | |
|---|---|
| Host chemical formula | MoS2 |
| Calculation supercell | 441 |
| Host spacegroup symbol | 187 |
| Host energy [eV] | -350.565 |
| Structural properties | |
|---|---|
| Impurity species | Tc |
| Impurity type | adsorbate |
| Depth parameter | 2.500 |
| Extension factor | 0.970 |
| Defect setup position | ads0 |
| Electronic properties | |
|---|---|
| Magnetic moment | 5 |
| Total energy [eV] | -354.863 |
| Formation energy [eV] | 6.043 |
| Dopant chemical potential [eV] | -10.342 |
| Total energy convergence [eV] | -0.000 |