| P-碳的电学、力学性质的第一性原理预测 |
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| 引用本文： | 甄海龙,高海,刘红梅,林巧文.P-碳的电学、力学性质的第一性原理预测[J].雁北师范学院学报,2014(1):25-27. |
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| 作者姓名： | 甄海龙 高海 刘红梅 林巧文 |
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| 作者单位： | 山西大同大学物理与电子科学学院,山西大同037009 |
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| 基金项目： | 山西大同大学青年科学研究项目[2011Q9] |
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| 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3．47eV。计算P-碳的体模量和剪切模量分别为434．9GPa和484-3GPa。p-碳的维氏硬度高达96．3GPa，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。
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| 关 键 词： | 第一性原理计算 电学性质 维氏硬度 拉伸强度 |
First Principles Prediction of Electronic and Mechanical Properties of P-carbon |
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| ZHEN Hai-long,GAO Hai,LIU Hong-mei,LIN Qiao-wen.First Principles Prediction of Electronic and Mechanical Properties of P-carbon[J].Journal of Yanbei Teachers College,2014(1):25-27. |
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| Authors: | ZHEN Hai-long GAO Hai LIU Hong-mei LIN Qiao-wen |
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| Institution: | (School of Physical Science and Electronics, Shanxi Datong University, Datong Shanxi, 037009) |
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| Abstract: | 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. |
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| Keywords: | first principles calculation electronic properties Vickers hardness tensile strength |
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