Novel high-pressure phases in the binary transition metal chalcogenide systems of Nb, Mo, Se and S

We explore and compare the phase diagrams of the binary Mo-S, Mo-Se, Nb-Se and Nb-S systems from ambient pressures up to 250 GPa using ab initio evolutionary crystal structure prediction. We investigate new stable compositions and phases, especially in the high-pressure regime, and discuss their electronic, vibrational, and superconducting properties as a function of the elemental composition.

This systematic study provides detailed insights on the phase diagrams of binary transition metal chalcogenide systems in a wide pressure range, representing a reference work for future investigations.