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arXiv 2106.13601cond-mat.mtrl-sci
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Cd $_{16}$ Se $_{15}$ Te固溶体的电子结构和弹性性质:第一性原理研究

Electronic structure and elastic properties of Cd$_{16}$Se$_{15}$Te solid state solution: first principles study

A. I. Kashuba, B. Andriyevsky, H. A. Ilchuk, R. Yu. Petrus, T. S. Malyi, I. V. Semkiv

摘要:

在密度泛函理论的框架下研究了Cd ${}_{16}$ Se ${}_{15}$ Te固溶体的电子能带结构和弹性性质.样品的结构是在原始的二元化合物CdSe上构建的,该化合物在立方相中结晶。从电子能带结构出发,计算了电子、重空穴、轻空穴的有效质量、自旋轨道有效质量和G点约化质量。此外,还计算了激子结合能、折射率和高频介电常数。从理论上计算了材料的杨氏模量、剪切模量、体积模量和泊松比。根据弹性系数的结果,得到了声速和德拜温度的值。

英文摘要:

The electronic band structure and elastic properties of the Cd${}_{16}$Se${}_{15}$Te solid state solution in the framework of the density functional theory calculations are investigated. The structure of the sample is constructed on the original binary compound CdSe, which crystallizes in the cubic phase. Based on the electronic band structure, the effective mass of electron, heavy hole, light hole, spin-orbit effective masses and reduced mass in G point are calculated. In addition, the exciton binding energy, refractive index and high-frequency dielectric constant are calculated. The Young modulus, shear modulus, bulk modulus and Poisson ratio are calculated theoretically. Based on the results of elastic coefficients, the value of acoustic velocity and Debye temperature is obtained.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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