In this work, the first-principles computational study on the structural, elastic, electronic and optical properties of $$\hbox {Y}_{x}\hbox {Ga}_{1-{x}}$$As as a function of yttrium concentration (x) is presented. The computations are performed using the full-potential linearized augmented plane wave plus local orbital method designed within density functional theory. Firstly, we performed our calculations on the most stable phases, NaCl and zinc blende, then their transition pressure for each concentration is determined and analysed. Our computed results for the zero yttrium concentration are found consistent with the available experimental measurements as well as with theoretical predictions. Moreover, the dependencies of these parameters upon yttrium concentration (x) were found to be non-linear. We also report computed results on electronic-band structure, electronic energy band gap results and density of states. A systematic study on optical properties to analyse its optoelectronic character and elastic properties is presented.

中文翻译：

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$$\hbox {Y}_{x}\hbox {Ga}_{1-{x}}$$YxGa1-xAs-三元合金的第一性原理计算：结构、电子、光学和弹性特性研究

在这项工作中，$$\hbox {Y}_{x}\hbox {Ga}_{1-{x}}$$As 的结构、弹性、电子和光学性质的第一性原理计算研究作为给出了钇浓度 (x) 的函数。使用密度泛函理论中设计的全电位线性化增强平面波加局部轨道方法进行计算。首先，我们对最稳定的相 NaCl 和闪锌矿进行了计算，然后确定并分析了它们在每个浓度下的转变压力。我们对零钇浓度的计算结果与可用的实验测量以及理论预测一致。此外，发现这些参数对钇浓度 (x) 的依赖性是非线性的。我们还报告了电子能带结构、电子能带隙结果和态密度的计算结果。对光学特性进行了系统研究，以分析其光电特性和弹性特性。