P4型碳同素异形体晶体结构与电学性质的第一性原理研究
Study on the crystal structure and electronic properties for P4-carbon using the first-principles method
基于第一性原理方法报告和研究了一种具有P41212空间群结构的碳同素异形体, 该种碳同素异形体本文称之为P4碳。使用广义梯度近似方法计算了P4型碳同素异形体的晶体结构，并基于刚度系数和声子谱分析方法讨论了P4碳的稳定性。在此基础上，分析了P4碳能带结构、态密度等电学性质。得到P4碳沿着[001]晶向具有高达1015GPa的弹性模量，并具有1.45eV的禁带宽度，表现为半导体特性。本文工作将为碳同素异形体结构与电学性质的研究提供支持。
he carbon allotropes with P41212 space group structure were reported and investigated using the first-principles method. In this work, the carbon allotrope was called as P4-carbon. The crystal structure of P4-carbon was calculated by generalized-gradient-approximation method. The stability of P4-carbon also was discussed based on stiffness coefficient calculation and phonon spectrum analysis. Finally, the obtained young's model along the [001] crystal orientation of P4-carbon is 1015GPa, which similar to diamond. Furthermore, the P4-carbon also exhibits the semiconductor characteristics. Our results will promote the studies of the crystal structure and electronic properties for carbon allotropes.
温殿忠、李青坤、李志远
物理学晶体学材料科学
凝聚态物理碳同素异形体P4碳第一性原理
ondensed matter physicsCarbon allotropesP4-carbonFirst-principle
温殿忠,李青坤,李志远.P4型碳同素异形体晶体结构与电学性质的第一性原理研究[EB/OL].(2017-02-15)[2025-08-11].http://www.paper.edu.cn/releasepaper/content/201702-76.点此复制
评论