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六角对称Si2Ge和SiGe2的物理性质:第一性原理计算

Physical Properties of Si2Ge and SiGe2 in Hexagonal Symmetry: First-Principles Calculations

  • 摘要: 本文通过第一性原理计算预测了P6_222空间群中的两种新型第14族元素合金Si_2Ge和SiGe_2,系统研究了这两种合金的结构、稳定性、弹性各向异性、以及电子和热力学特性. P6_222-Si_2Ge和P6_222-SiGe_2具有六角对称结构,其声子谱和弹性常数表明这两种合金在常态环境压力下具有动力学和机械稳定性. P6_222-Si_2Ge和P6_222-SiGe_2的弹性各向异性通过杨氏模量的表面结构、剪切模量的等高面和泊松比的方向依赖性进行了详细的研究,同时也讨论和比较了与第14族元素同素异形体P6_222-Si_3和P6_222-Ge_3的相关差异. 此外,通过对德拜温度和声速的测算,研究了P6_222-Si_2Ge和P6_222-SiGe_2的热力学特性.

     

    Abstract: We predict two novel group 14 element alloys Si_2Ge and SiGe_2 in P6_222 phase in this work through first-principles calculations. The structures, stability, elastic anisotropy, electronic and thermodynamic properties of these two proposed alloys are investigated systematically. The proposed P6_222-Si_2Ge and P6_222-SiGe_2 have a hexagonal symmetry structure, and the phonon dispersion spectra and elastic constants indicate that these two alloys are dynamically and mechanically stable at ambient pressure. The elastic anisotropy properties of P6_222-Si_2Ge and P6_222-SiGe_2 are examined elaborately by illustrating the surface constructions of Young's modulus, the contour surfaces of shear modulus, and the directional dependence of Poisson's ratio; the differences with their corresponding group 14 element allotropes P6_222-Si_3 and P6_222-Ge_3 are also discussed and compared. Moreover, the Debye temperature and sound velocities are analyzed to study the thermodynamic properties of the proposed P6_222-Si_2Ge and P6_222-SiGe_2.

     

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