超导电性
硼
凝聚态物理
从头算
费米面
材料科学
声子
电子结构
从头算量子化学方法
物理
分子
量子力学
核物理学
作者
Yinchang Zhao,Shuming Zeng,Jun Ni
出处
期刊:Physical review
[American Physical Society]
日期:2016-01-06
卷期号:93 (1)
被引量:135
标识
DOI:10.1103/physrevb.93.014502
摘要
We use ab initio evolutionary algorithm and first-principles calculations to investigate structural, electronic, vibrational, and superconducting properties of two-dimensional ($2\mathrm{D}$) boron allotropes. Remarkably, we show that conventional BCS superconductivity in the stable $2\mathrm{D}$ boron structures is ubiquitous with the critical temperature ${T}_{c}$ above the liquid hydrogen temperature for certain configurations. Due to the electronic states of the Fermi surface originating from both $\ensuremath{\sigma}$ and $\ensuremath{\pi}$ electrons, the superconductivity of the $2\mathrm{D}$ structures arises from multiple phonon modes. Our results support that $2\mathrm{D}$ boron structure may be a pure single-element material with the highest ${T}_{c}$ on conditions without high pressure and external strain.
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