Dense superconducting phases of copper-bismuth at high pressure
arXiv:1707.00335 · doi:10.1103/PhysRevMaterials.1.031801
Abstract
Although copper and bismuth do not form any compounds at ambient conditions, two intermetallics, CuBi and CuBi, 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 CuBi compound is found to be thermodynamically stable at pressures above 59 GPa, crystallizing in the cubic Laves structure. In strong contrast to CuBi and CuBi, cubic CuBi does not exhibit any voids or channels. Since the bismuth lone pairs in cubic CuBi are stereochemically inactive, the constituent elements can be closely packed and a high density of 10.52 g/cm at 0 GPa is achieved. The moderate electron-phonon coupling of leads to a superconducting temperature of 2 K, which exceeds the values observed both in CuBiand CuBi, as well as in elemental Cu and Bi .
arXiv comment6 pages, 5 figures
References in corpus (10)
- Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
- Xenon Reacts with Iron at the Conditions of the Earth's Core
- Crystal structure prediction using the Minima Hopping method
- Ultralow Thermal Conductivity in Full-Heusler Semiconductors
- The crystal structure of cold compressed graphite
- High pressure structures of disilane and their superconducting properties
- A Bell-Evans-Polanyi principle for molecular dynamics trajectories and its implications for global optimization
- Huge Thermoelectric Power Factor: FeSb2 versus FeAs2 and RuSb2
- Efficient moves for global geometry optimization methods and their application to binary systems
- Thermodynamic stability of alkali metal/zinc double-cation borohydrides at low temperatures