The non-relativistic full potential linearized augmented plane wave (FP LAPW) method was applied to investigate the structural, electronic, optical and thermodynamic properties of (ZB)-AlP, AlBi, InP and InBi compounds and their ternary Al x In 1− x P, Al x In 1− x Bi, AlP x Bi 1− x and InP x Bi 1− x and the ordered Al x In 1− x P y Bi 1− y quaternary alloys. For the exchange-correlation potential, the LDA, GGA and WC-GGA have been used to calculate structural parameters. The TB-mBJ approximation was used to compute the band structures. Our results for binary compound agree well with available data found in literature. The lattice constants and the bulk modulus versus compositions x and y deviate from the linearity. All quaternary alloys are semiconductors with direct band gap with the exception for Al 0.25 In 0.75 P 0.25 Bi 0.75 and Al 0.25 In 0.75 P 0.50 Bi 0.50 , which exhibit a half metallic character (the band gap tends to zero). Furthermore, the optical properties such as the dielectric constants, refractive index, absorption, reflectivity and the energy loss have been calculated and analysed in the energy range varying from 0 to 14 eV. At the end, we have investigated some thermodynamic properties, where the lattice constants, the Debye temperature θ D , the heat capacity C V and the entropy S were carried out, plotted and discussed.

中文翻译：

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立方四元 AlxIn1−xPyBi1−y 合金结构、电子、光学和热力学性质的第一性原理研究

应用非相对论全电位线性增强平面波 (FP LAPW) 方法研究 (ZB)-AlP、AlBi、InP 和 InBi 化合物及其三元 Al x In 1− x 的结构、电子、光学和热力学性质P、Al x In 1− x Bi、AlP x Bi 1− x 和 InP x Bi 1− x 以及有序的 Al x In 1− x P y Bi 1− y 四元合金。对于交换相关势，LDA、GGA 和 WC-GGA 已被用于计算结构参数。TB-mBJ 近似用于计算能带结构。我们对二元化合物的结果与文献中的可用数据非常吻合。晶格常数和体积模量与组成 x 和 y 的关系偏离线性。除了 Al 0.25 In 0.75 P 0.25 Bi 0.75 和 Al 0.25 In 0 之外，所有四元合金都是具有直接带隙的半导体。75 P 0.50 Bi 0.50 ，表现出半金属特性（带隙趋于零）。此外，在 0 到 14 eV 的能量范围内计算和分析了介电常数、折射率、吸收、反射率和能量损失等光学特性。最后，我们研究了一些热力学性质，其中对晶格常数、德拜温度 θ D 、热容 CV 和熵 S 进行了绘制和讨论。