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Electronic, elastic and optical properties of ZnGeP_2 semiconductor under hydrostatic pressures

机译：静水压力下ZnGeP_2半导体的电子，弹性和光学性质

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摘要

The electronic, elastic and optical properties of zinc germanium phosphide, ZnGeP_2, semiconductor have been studied using local density approximation (LDA) method within the density functional theory (DFT). The lattice constants (a and c), band structure, density of states (DOS), bulk modulus (B) and pressure derivative of bulk modulus (B') have been discussed. The value of pseudo-direct band gap (E_g) at Γ point has been calculated. The pressure dependences of elastic stiffness coefficients (C_(ij)), Zener anisotropy factor (A), Poisson's ratio (v), Young modulus (Y) and shear modulus (G) have also been calculated. The ratio of B/C shows that that ZnGeP_2 is ductile in nature. The optical properties have been discussed in detail under three different pressures in the energy range 0-22 eV. The calculated values of all parameters are compared with the available experimental values and the values reported by different workers. Reasonably good agreement has been obtained between them.
机译：在密度泛函理论（DFT）内，使用局部密度近似（LDA）方法研究了磷化锌锗ZnGeP_2半导体的电子，弹性和光学性质。讨论了晶格常数（a和c），能带结构，状态密度（DOS），体积模量（B）和体积模量的压力导数（B'）。已经计算出了Γ点处的伪直接带隙（E_g）的值。还计算了弹性刚度系数（C_（ij）），齐纳各向异性系数（A），泊松比（v），杨氏模量（Y）和剪切模量（G）的压力依赖性。 B / C比表明，ZnGeP_2具有延性。在0-22 eV能量范围内的三种不同压力下，已经详细讨论了光学性能。将所有参数的计算值与可用的实验值和不同工人报告的值进行比较。他们之间已获得合理的良好协议。

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