XC₆ 和 XC 的机械与电子性能
Mechanical and Electronic Properties of XC₆ and XC.
作者信息
Wei Qun, Zhang Quan, Zhang Meiguang
机构信息
School of Physics and Optoelectronic Engineering, Xidian University, Xi'an 710071, China.
School of Microelectronics, Xidian University, Xi'an 710071, China.
出版信息
Materials (Basel). 2016 Aug 25;9(9):726. doi: 10.3390/ma9090726.
A series of carbon-based superconductors XC₆ with high were reported recently. In this paper, based on the first-principles calculations, we studied the mechanical properties of these structures, and further explored the XC phases, where the X atoms are from elemental hydrogen to calcium, except noble gas atoms. The mechanically- and dynamically-stable structures include HC₆, NC₆, and SC₆ in XC₆ phases, and BC, CC, PC, SC, ClC, and KC in XC phases. The doping leads to a weakening in mechanical properties and an increase in the elastic anisotropy. C₆ has the lowest elastic anisotropy, and the anisotropy increases with the atomic number of doping atoms for both XC₆ and XC. Furthermore, the acoustic velocities, Debye temperatures, and the electronic properties are also studied.
最近报道了一系列具有高[具体性质未给出]的碳基超导体XC₆。在本文中，基于第一性原理计算，我们研究了这些结构的力学性能，并进一步探索了XC相，其中X原子来自从元素氢到钙的元素，除了稀有气体原子。力学和动力学稳定的结构包括XC₆相中的HC₆、NC₆和SC₆，以及XC相中的BC、CC、PC、SC、ClC和KC。掺杂导致力学性能减弱和弹性各向异性增加。C₆具有最低的弹性各向异性，并且对于XC₆和XC，各向异性都随着掺杂原子的原子序数增加而增加。此外，还研究了声速、德拜温度和电子性质。
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