高压下3CSiC的电子结构、弹性与热力学性质

J4 ›› 2013, Vol. 48 ›› Issue (3): 13-18.

高压下3CSiC的电子结构、弹性与热力学性质

柳福提1,2,程晓洪1,张淑华3

1.宜宾学院物理与电子工程学院, 四川宜宾 644000;
2. 宜宾学院计算物理四川省高校重点实验室, 四川宜宾 644000;
3. 宜宾学院实验与教学资源管理中心, 四川宜宾 644000

收稿日期:2012-10-31 出版日期:2013-03-20 发布日期:2013-03-14
作者简介:柳福提(1978- ),男,副教授,博士研究生,主要从事原子与分子物理研究. Email: futiliu@163.com
基金资助:
宜宾学院自然科学基金资助项目(2012S12)

The electronic structure,elastic and thermodynamic properties of 3C-SiC at high pressure

LIU Fu-ti1,2, CHENG Xiao-hong1, ZHANG Shu-hua3

1. School of Physics and Electronic Engineering, Yibin University, Yibin 644000, Sichuan, China;
2. Computational Physics Key Laboratory of Sichuan Province of Yibin University, Yibin 644000, Sichuan, China;
3.Centre for Experimental and Teaching Resource Management of Yibin University, Yibin 644000, Sichuan, China

Received:2012-10-31 Online:2013-03-20 Published:2013-03-14

摘要/Abstract

摘要：

运用密度泛函理论的超软赝势平面波方法对3CSiC晶体结构进行了几何优化,得到与实验值相符的晶格参数,在压强为0～100GPa范围内对3CSiC的电子结构与弹性进行了计算,结果表明晶体结构是稳定的,且带隙随着压强的增大而减小。然后利用准谐德拜模型研究了3CSiC在温度为0～2100K、压强为0～100GPa范围内的热力学性质,结果表明其等容热容、热膨胀系数及熵函数都随温度的升高而增大,随压强的增大而减小,而德拜温度随温度的升高而减小,随压强的增大而增大。

关键词: 密度泛函理论;碳化硅;电子结构;弹性;热力学性质

Abstract:

The crystal structure of 3C-SiC was optimized by the first-principle plane-wave density functional theory super-soft pseudo-potential method. We obtained the lattice parameter which consistent with experimental value. The electronic structure and elastic constants were calculated at 0 up to 100GPa pressure. The result shows the structure of 3C-SiC is stable, and the energy gap decreases as the pressure increases. The thermodynamic properties of 3C-SiC was obtained in the temperature from 0 to 2100K and pressure from 0 to 100GPa through the quasi-harmonic Debye model. When the temperature increases or the pressure decreases, the heat capacity, thermal expansion coefficient and entropy increase, while Debye temperature decreases.

Key words: density functional theory; silicon carbide; electronic structure; elastic; thermodynamic properties

柳福提1,2,程晓洪1,张淑华3. 高压下3CSiC的电子结构、弹性与热力学性质[J]. J4, 2013, 48(3): 13-18.

LIU Fu-ti1,2, CHENG Xiao-hong1, ZHANG Shu-hua3. The electronic structure,elastic and thermodynamic properties of 3C-SiC at high pressure[J]. J4, 2013, 48(3): 13-18.

参考文献

多维度评价

Viewed

Full text

Abstract

Cited

Shared

Discussed