Although copper and bismuth do not form any compounds at ambient conditions, two intermetallics, CuBi and Cu11Bi7, 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 Cu2Bi compound is found to be thermodynamically stable at pressures above 59 GPa, crystallizing in the cubic Laves structure. In strong contrast to Cu11Bi7and CuBi, cubic Cu2Bi does not exhibit any voids or channels. Since the bismuth lone pairs in cubic Cu2Bi are stereochemically inactive, the constituent elements can be closely packed and a high density of 10.52 g/cm3at 0 GPa is achieved. The moderate electron-phonon coupling of λ = 0.68 leads to a superconducting temperature of 2 K, which exceeds the values observed both in Cu11Bi7and CuBi, as well as in elemental Cu and Bi.
|Original language||English (US)|
|State||Published - Jul 2 2017|
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