Dense superconducting phases of copper-bismuth at high pressure

Abstract

Although copper and bismuth do not form any compounds at ambient conditions, two intermetallics, CuBi and Cu${}_{11}$Bi${}_7$, were recently synthesized at high pressures. Here we report on the discovery of additional copper-bismuth phases at elevated pressures with high-densities from ab initio calculations. In particular, a Cu${}_2$Bi compound is found to be thermodynamically stable at pressures above 59 GPa, crystallizing in the cubic Laves structure. In strong contrast to Cu${}_{11}$Bi${}_7$ and CuBi, cubic Cu${}_2$Bi does not exhibit any voids or channels. Since the bismuth lone pairs in cubic Cu${}_2$Bi are stereochemically inactive, the constituent elements can be closely packed and a high density of 10.52 g/cm${}^3$ at 0 GPa is achieved. The moderate electron-phonon coupling of $\lambda =0.68$ leads to a superconducting temperature of 2 K, which exceeds the values observed both in Cu${}_{11}$Bi${}_7$and CuBi, as well as in elemental Cu and Bi .

6 pages, 5 figures

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