HOU Boren,YU You.First-principles Study of the Thermodynamic Properties of CdGeAs2[J].Journal of Chengdu University of Information Technology,2021,36(02):238-243.[doi:10.16836/j.cnki.jcuit.2021.02.017]
CdGeAs2晶体热力性质的第一性原理研究
- Title:
- First-principles Study of the Thermodynamic Properties of CdGeAs2
- 文章编号:
- 2096-1618(2021)02-0238-06
- 分类号:
- O472+.2
- 文献标志码:
- A
- 摘要:
- 采用密度泛函理论和密度泛函微扰理论研究了CdGeAs2晶体的晶格动力学和热力学性质。通过计算给出了布里渊区中Γ点的声子频率和对称性分类,拉曼活性和红外活性的声子频率与实验值和其它理论计算值一致; 得到CdGeAs2晶体沿高对称线的声子色散曲线和相对应的声子态密度。根据计算出的声子态密度并结合准谐近似方法进一步计算出包括声子贡献的赫尔姆赫兹自由能、内能、熵、热容量和热膨胀系数等热力学参量。
- Abstract:
- We have performed detailed studies of the lattice dynamics and thermodynamic properties of CdGeAs2 within the density functional theory and density functional perturbation theory. The phonon frequencies at the Γ point of the Brillouin zone are calculated and their symmetry assignments are given. The calculated Raman and infrared active phonon frequencies are in excellent agreement with the experimental values and other calculations. The phonon dispersion curve and the corresponding phonon density of states of the CdGeAs2 along the high symmetry line are obtained. According to the calculated density of states of phonons and combined with the quasi-harmonic approximation method, thermodynamic parameters including Helmhertz free energy, internal energy, entropy, heat capacity and thermal expansion coefficient contributed by phonons are further calculated.
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备注/Memo
收稿日期:2020-08-01
基金项目:国家自然科学基金资助项目(11704049)