Elastic constants and bulk modulus of semiconductors: Performance of plane-wave pseudopotential and local-density-approximation density functional theory

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• 作者：Jiajin Tan^a ; ^b ; ^{j.j.tan@tom.com} ; Ying Li^a ; Guangfu Ji^b
• 关键词：Semiconductors ; Elasticity ; Density functional theory
• 刊名：Computational Materials Science
• 出版年：2012
• 期刊代码：31_09270256
• 类别：et
• 出版时间：June, 2012
• 卷：58
• 期：Complete
• 页码：243-247
• 文件大小：241 K

摘要

The first-principles pseudopotential plane-wave method with the local density approximation (LDA) is performed to calculate the elastic constants of AB-type semiconductors. The calculated data are compared with other literature data and agree well with the experimental results. The bulk modulus B₀ and its pressure derivation are obtained by fitting the energy-volume points to Birch-Murnaghan equation of state. Moreover, in terms of the Voigt-Reuss-Hill approximation, the bulk modulus B_H is also successfully obtained.