Novel structural phase and superconductivity of W-Te compounds under high pressures

Abstract Novel structural phase and superconductivity of W–Te compounds have been investigated using the developed particle swarm optimization algorithm in combination with ab initio calculations. Under ambient conditions, WTe2 with Td phase is the most stable. with the pressure increasing, the 2H phase becomes stable until 60 GPa, and then WTe2 decompose into Te and WTe with the Pm3m phase. More interesting, the layered Cmcm phase of WTe3 is obtained at about 6 GPa, which remains stable up to 100 GPa. Moreover, electron–phonon calculations have been performed, which suggest that the Cmcm phase of WTe3 is superconducting and the critical superconducting temperature can reach about 3 K at 10 GPa.