Nemiri O, Oumelaz F, Boumaza A, Ghemid S, Meradji H, Ahmed W K, Khenata R, Wang Xiaotian
ENSET High School of Technological Teaching of Skikda, Algeria; Laboratoire LPR, Faculté des Sciences, Université Badji Mokhtar, Annaba, Algeria.
Laboratoire LPR, Faculté des Sciences, Université Badji Mokhtar, Annaba, Algeria.
J Mol Graph Model. 2019 Nov;92:140-146. doi: 10.1016/j.jmgm.2019.07.011. Epub 2019 Jul 21.
In this research paper, we studied the structural, electronic and thermal properties of the zinc blende ternary alloys (AlGaAs) by the use of first-principles calculations based on FP-LAPW method (Full Potential Linear Augmented Plane Wave) within DFT (Density Functional Theory). Basically, the impact dependence of the lattice constants, band gaps, bulk moduli, heat capacities, Debye temperatures and mixing entropies on the composition x were investigated for different values of x (x = 0, 0.25, 0.5, 0.75, and 1). The computed ground state properties for the parent binary compounds are in reasonable agreement with the available experimental and theoretical results. It is shown that the lattice constant demonstrated a marginal deviation for AlGaAs alloy from Vegard's law. It was observed for the studied alloy that significant deviation of the bulk modulus from LCD (Linear Concentration Dependence). Moreover, it was found that the variation of the energy band gap as function of composition is linear via the mBJ approximation. The thermal parameters of these alloys were investigated by means of the quasi-harmonic Debye model.
在本研究论文中，我们基于密度泛函理论（DFT）中的全势线性缀加平面波（FP-LAPW）方法，通过第一性原理计算研究了闪锌矿结构三元合金（AlGaAs）的结构、电子和热学性质。基本上，针对不同的x值（x = 0、0.25、0.5、0.75和1），研究了晶格常数、带隙、体模量、热容量、德拜温度和混合熵对成分x的影响依赖性。计算得到的母体二元化合物的基态性质与现有的实验和理论结果合理吻合。结果表明，AlGaAs合金的晶格常数与维加德定律存在微小偏差。对于所研究的合金，观察到体模量与线性浓度依赖性（LCD）存在显著偏差。此外，发现通过mBJ近似，能带隙随成分的变化呈线性关系。利用准谐德拜模型研究了这些合金的热学参数。
