Abstract
We have extensively explored Au–Hg system under high pressure in the range of 0–300 GPa with and without spin–orbit coupling (SOC) inclusion. The variable-composition methodology has been used as employed in Universal Structure Predictor: Evolutionary Xtallograpgy (USPEX) in combination with Vienna Ab initio Simulation Package (VASP). We have predicted several thermodynamically stable stoichiometric compounds of Au–Hg system, i.e. Au3Hg (space group 194, P63/mmc), AuHg (space group 62, Pnma), AuHg2 (space group 15, C2/c), AuHg9 (space group 38, Amm2) at 50 GPa; AuHg3 (space group 44, Imm2) at 100 GPa; Au3Hg2 (space group 15, C2/c) at 200 GPa and AuHg4 (space group 15, C2/c) at 300 GPa. We also found a phase transition of AuHg3 from Imm2 to P63/mmc at 248.5 GPa and 246.5 GPa with and without SOC, respectively.
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