四方晶系
正交晶系
材料科学
凝聚态物理
结晶学
相变
相(物质)
各向异性
三元运算
晶体结构
化学
光学
物理
计算机科学
有机化学
程序设计语言
作者
Jiajie Zhu,Ravindra Pandey,Mu Gu
标识
DOI:10.1088/0953-8984/24/47/475503
摘要
The high-pressure polymorphs of CuI have attracted much attention due to the somewhat contradictory identification of their structures by means of x-ray diffraction measurements and theoretical calculations. In this paper, we report the results of a theoretical investigation of polymorphs of CuI including zinc-blende, rhombohedral, tetragonal, rocksalt and orthorhombic phases. We find that CuI follows the high-pressure transition path from the zinc-blende phase to the orthorhombic phase via the tetragonal phase, and the rhombohedral phase shows mechanical instability under high pressure. The bulk moduli are almost isotropic but the shear moduli show large anisotropy in these polymorphs. A relatively strong hybridization of I p and Cu d states appears to determine the electronic properties of the CuI polymorphs. The zinc-blende and tetragonal CuI are direct gap semiconductors and their optical properties are similar, whereas the orthorhombic CuI is metallic.
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