Phase Transition and Physical Properties of InS

Using the crystal structure prediction method based on particle swarm optimization algorithm, three phases(P nnm, C2/m and Pm-3 m) for InS are predicted. The new phase Pm-3m of InS under high pressure is firstly reported in the work. The structural features and electronic structure under high pressure of InS are fully investigated. We predicted the stable ground-state structure of InS was the P nnm phase and phase transformation of InS from P nnm phase to P m-3 m phase is firstly found at the pressure of about 29.5 GPa. According to the calculated enthalpies of InS with four structures in the pressure range from 20 GPa to 45 GPa, we find the C2/m phase is a metastable phase. The calculated band gap value of about 2.08 eV for InS with P nnm structure at 0 GPa agrees well with the experimental value. Moreover, the electronic structure suggests that the C2/m and P m-3m phase are metallic phases.