Superconducting high-pressure phase of cesium iodide

被引：29

作者：

Xu, Ying ^{[1
]}

Tse, John S. ^{[1
,2
]}

Oganov, Artem R. ^{[3
,4
]}

Cui, Tian ^{[1
]}

Wang, Hui ^{[1
]}

Ma, Yanming ^{[1
]}

Zou, Guangtian ^{[1
]}

机构：

[1] Jilin Univ, Natl Lab Superhard Mat, Changchun 130012, Peoples R China

[2] Univ Saskatchewan, Dept Phys & Engn Phys, Saskatoon, SK S7N 5E2, Canada

[3] ETH, Dept Mat, Crystallog Lab, CH-8093 Zurich, Switzerland

[4] Moscow MV Lomonosov State Univ, Dept Geol, Moscow 119992, Russia

来源：

PHYSICAL REVIEW B | 2009年 / 79卷 / 14期

基金：

中国国家自然科学基金;

关键词：

caesium compounds; crystal structure; crystallography; energy gap; high-pressure effects; superconducting materials; EQUATION-OF-STATE; CRYSTAL-STRUCTURE PREDICTION; AUGMENTED-WAVE METHOD; X-RAY-DIFFRACTION; CSI; METALLIZATION; TRANSITION; GIGAPASCALS; GAP; GPA;

D O I：

10.1103/PhysRevB.79.144110

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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+.

引用

页数：5

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