Abstract
Using the swarm structure searching technique in combination with density functional theory, we have extensively investigated the crystal structures of TiS2 in a wide pressure range. Our prediction identifies the hexagonal close packed cadmium iodide structure with P-3m1 symmetry is most stable at ambient conditions. An orthorhombic structure with Immm space group is predicted to be energetically much superior to previously proposed orthorhombic cotunnite-type phase in the pressure range from 9.5 to 52.1 GPa, and then I4/mmm is the thermodynamically stable structure above 52.1 GPa. Our calculated results of phonon dispersions have confirmed the dynamical stability of the current predicted Immm and I4/mmm phases. The theoretical electronic band structures and Fermi surfaces reveal pressure-induced electronic topological transitions in P-3m1 and I4/mmm phases, while it is absent in Immm structure.
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