In order to extract structural and electronic properties of B _x In_{1 –  x} As ternary alloys and enrich the database of materials based on boron and indium, we have used full-potential augmented plane wave (FP-LAPW) method through the density function theory (DFT) and within generalized gradient approximation (GGA), local density approximation (LDA), and Tran–Blaha modified Becke–Johnson approximation (TB–mBJ). We have optimized the cohesive energy of our binary compound and ternary alloys versus volume of the unit cell firstly, and we have found that the optimum volume, lattice parameter, and the bulk modulus vary for different boron concentrations. Using DFT–mBJ calculations, we found that InAs possess direct band-gap energy and an indirect gap semiconductor for BAs and B_0.75In_0.25As. However, B_0.25In_0.75As and B_0.5In_0.5As ternary alloys have a metallic and semi metallic characters, respectively. We also studied the optical properties of our BAs and InAs binary and B_0.75In_0.25As ternary semiconductors and their behaviors are also investigated under the application of hydrostatic pressure in a range of 0 to 25 GPa. In summary, we conclude that the incorporation of boron atom in InAs increase its hardness and affects the band-gap energy considerably, and therefore provides a novel research perspective. We note that InAs binary compound loses its semiconductor character and becomes semi-metal at 5 GPa.

中文翻译：

---

利用DFT计算研究B _x In _{1- x} As合金的电子和光学性质的压力效应。  

为了提取B _x In _{1 – x的} 结构和电子性质   作为三元合金并丰富了基于硼和铟的材料数据库，我们通过密度函数理论（DFT）和广义梯度近似（GGA），局部密度近似使用了全势增强平面波（FP-LAPW）方法（LDA）和Tran–Blaha修正的Becke–Johnson近似（TB–mBJ）。首先，我们优化了二元化合物和三元合金的内聚能与晶胞体积的关系，发现最佳体积，晶格参数和体积模量随硼浓度的变化而变化。使用DFT-mBJ计算，我们发现InAs拥有直接的带隙能量以及BA和B _0.75 In _0.25 As的间接带隙半导体。但是，B _0.25在_0.75As和B _0.5 In _0.5 As三元合金分别具有金属和半金属特性。我们还研究了BA和InAs二元半导体以及B _0.75 In _0.25 As三元半导体的光学特性，并研究了在0至25 GPa静水压力下的行为。总而言之，我们得出结论，在InAs中掺入硼原子会增加其硬度，并显着影响带隙能量，因此提供了新颖的研究前景。我们注意到，InAs二元化合物失去了半导体特性，在5 GPa时变成半金属。