Superconducting high-pressure phase of cesium iodide

Ying Xu, John S. Tse, Artem R. Oganov, Tian Cui, Hui Wang, Yanming Ma, Guangtian Zou
2009 Physical Review B  
The evolutionary methodology for crystal structure prediction is employed to resolve a long-held puzzle in the high-pressure crystallography of cesium iodide. Above 42 GPa, an orthorhombic Pnma structure with a hexagonal-closed-packed ͑hcp͒ stacking which resembles hcp Xe is uncovered to be stable and successfully explains the observed diffraction patterns. At strong compression ͑Ͼ100 GPa͒, this structure becomes metallic via band-gap closure, and superconducting originated from the peculiar
more » ... rom the peculiar reverse electron donation from I − to Cs + .
doi:10.1103/physrevb.79.144110 fatcat:57uehnjsira6jgt5qdkglgqhj4