Electronic structures and magnetic properties in Ti-doped ZnS

• Ti doped in ZnS can results in a ferromagnetic ground state.
• The magnetic moment mainly comes from the spin polarized Ti atoms.
• The ferromagnetic (FM) coupling between the two doped Ti atoms is short-range.
• FM stability can be evidently enhanced by introducing S vacancy.
• FM coupling in Ti-doped ZnS can be explained in terms of p–d hybridization mechanism.

Using first-principles calculations based on density functional theory, we investigated systematically the electronic structures and magnetic properties in Ti doped ZnS. The results indicate that it is likely for Ti to order ferromagnetically in ZnS. The magnetic moment mainly comes from spin polarized Ti atoms. It has been found that the ferromagnetic coupling between the two doped Ti atoms is short-range and ferromagnetic stability can be evidently enhanced by introducing S vacancy. The ferromagnetic coupling in Ti-doped ZnS can be explained in terms of p–d hybridization mechanism.