Structural, dynamical and thermodynamic properties of CdXP2 (X = Si, Ge) from first principles

被引：0
作者：
H. J. Hou
H. J. Zhu
S. P. Li
T. J. Li
L. Tian
J. W. Yang
机构：
[1] Yancheng Institute of Technology,School of Materials Engineering
[2] Yancheng Vocational Institute of Industry Technology,Department of Physics
[3] Taiyuan Normal University,undefined
来源：
Indian Journal of Physics | 2018年 / 92卷
关键词：
CdXP; (X = Si, Ge); Phonon; Thermodynamic properties; 63.20.D-; 65.40.-b;
D O I：
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中图分类号：
学科分类号：
摘要：
The structural, elastic, dynamical and thermodynamic properties of CdXP2 (X = Si, Ge) with chalcopyrite semiconductors have been calculated by using the projector augmented wave method within the generalized gradient approximation. The obtained lattice constants and elastic constants of CdXP2 (X = Si, Ge) are compared with the available experimental and other theoretical results, and the agreements between them are quite well. Also, the elastic anisotropy of CdXP2 (X = Si, Ge) have been evaluated. In addition, the phonon dispersion curves and the corresponding phonon density of states of CdXP2 (X = Si, Ge) have been determined by virtue of a linear response approach to density functional perturbation theory method successfully. Finally, the Helmholtz free energy F, internal energy E, entropy S and the constant volume specific heat CV have also been predicted based on quasi-harmonic approximation.
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页码：315 / 323
页数：8
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