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P4碳同素异形体晶体结构与电学性质的第一性原理研究

发表时间:2017-07-13  浏览量:112  下载量:32
全部作者: 李青坤,李志远,温殿忠
作者单位: 黑龙江大学电子工程学院
摘 要: 基于第一性原理方法研究一种具有P41212空间群结构的碳同素异形体,研究将该种碳同素异形体称为P4碳。使用广义梯度近似方法计算P4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P4碳的稳定性。随后分析P4碳能带结构、态密度等电学性质。最后得出P4碳沿着[001]晶向具有高达1 015 GPa的杨氏模量,并具有1.45 eV的禁带宽度,显示半导体特性。所得结论将为碳同素异形体结构与性质的研究提供支持。
关 键 词: 凝聚态物理学;碳同素异形体;P4碳;第一性原理
Title: Crystal structure and electronic properties studies for P4-carbon allotropes using first-principles method
Author: LI Qingkun, LI Zhiyuan, WEN Dianzhong
Organization: Electronic Engineering College, Heilongjiang University
Abstract: The carbon allotropes with P41212 space group structure were reported and investigated by using the first-principles method. In this paper, we called the carbon allotrope P4-carbon. The crystal structure of P4-carbon was calculated by generalized-gradient-approximation method. The stability of P4-carbon was also discussed based on stiffness coefficient calculation and phonon spectrum analysis. Furthermore, the band structure and density of states have also been analyzed. Finally, we got the Young’s modulus along the [001] crystal orientation of P4-carbon, which is 1 015 GPa. Furthermore, the P4-carbon also exhibits the semiconductor characteristics with energy gap of 1.45 eV. The results will promote the studies of the crystal structure and electronic properties for carbon allotropes.
Key words: condensed matter physics; carbon allotropes; P4-carbon; first-principles
发表期数: 2017年7月第13期
引用格式: 李青坤,李志远,温殿忠. P4碳同素异形体晶体结构与电学性质的第一性原理研究[J]. 中国科技论文在线精品论文,2017,10(13):1506-1511.
 
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