期刊
PHYSICAL REVIEW B
卷 79, 期 14, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.79.144110
关键词
caesium compounds; crystal structure; crystallography; energy gap; high-pressure effects; superconducting materials
资金
- China 973 Program [2005CB724400]
- National Natural Science Foundation of China [10874054]
- NSAF of China [10676011]
- Cheung Kong Scholars Programme of China
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 (hcp) stacking which resembles hcp Xe is uncovered to be stable and successfully explains the observed diffraction patterns. At strong compression (>100 GPa), this structure becomes metallic via band-gap closure, and superconducting originated from the peculiar reverse electron donation from I- to Cs+.
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