P-碳的电学、力学性质的第一性原理预测  

First Principles Prediction of Electronic and Mechanical Properties of P-carbon

作　　者：甄海龙[1] 高海[1] 刘红梅[1] 林巧文[1] 

机构地区：[1]山西大同大学物理与电子科学学院,山西大同037009

出　　处：《山西大同大学学报（自然科学版）》2014年第1期25-27,共3页Journal of Shanxi Datong University(Natural Science Edition)

基　　金：山西大同大学青年科学研究项目[2011Q9]

摘　　要：用第一性原理计算方法研究了一种碳的同素异形体P-碳的电学和力学性质。结果表明,P-碳是一种宽带隙半导体,计算的带隙值为3.47 eV。计算P-碳的体模量和剪切模量分别为434.9 GPa和484.3 GPa。P-碳的维氏硬度高达96.3 GPa,表明它是一种潜在的超硬材料。计算P-碳的拉伸强度接近于金刚石。The electronic and mechanical properties of carbon allotrope P-carbon were studied by first principles calculations. The results reveal P-carbon is a wide band gap semiconductor, the calculated band gap is 3.5 eV. The calculated bulk and shear modulus are 434.9 and 484.3 GPa, respectively. The Vickers hardness of P-carbon is as high as 96.3 GPa, which indicates it is a potential superhard material. The tensile strength of P-carbon is closed to that of diamond.

关 键 词：第一性原理计算 电学性质 维氏硬度 拉伸强度 

分 类 号：O412.3[理学—理论物理]