铋
X射线吸收精细结构
材料科学
相(物质)
衍射
半金属
相变
从头算
电子结构
凝聚态物理
结晶学
光谱学
光学
物理
化学
冶金
光电子学
带隙
量子力学
作者
Haiyan Chen,Shikai Xiang,Xiaozhen Yan,Lirong Zheng,Yi Zhang,Shenggang Liu,Yan Bi
出处
期刊:Chinese Physics B
[IOP Publishing]
日期:2016-09-23
卷期号:25 (10): 108103-108103
被引量:10
标识
DOI:10.1088/1674-1056/25/10/108103
摘要
As a widely used pressure calibrator, the structural phase transitions of bismuth from phase I, to phase II, to phase III, and then to phase V with increasing pressure at 300 K have been widely confirmed. However, there are different structural versions for phase III, most of which are determined by x-ray diffraction (XRD) technology. Using x-ray absorption fine structure (XAFS) measurements combined with ab initio calculations, we show that the proposed incommensurate composite structure of bismuth of the three configurations is the best option. An abnormal continuous increase of the nearest-neighbor distance of phase III with elevated pressure is also observed. The electronic structure transformation from semimetal to metal is responsible for the complex behavior of structure transformation.
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