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首页> 外文期刊>Physica, B. Condensed Matter >First-principles calculations of the structural, electronic and optical properties of cubic B _xGa _(1-x)As alloys
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First-principles calculations of the structural, electronic and optical properties of cubic B _xGa _(1-x)As alloys

机译：立方B _xGa _（1-x）As合金的结构，电子和光学性质的第一性原理计算

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摘要

Density functional calculations are performed to study the structural, electronic and optical properties of technologically important B _xGa _(1-x)As ternary alloys. The calculations are based on the total-energy calculations within the full-potential augmented plane-wave (FP-LAPW) method. For exchange-correlation potential, local density approximation (LDA) and the generalized gradient approximation (GGA) have been used. The structural properties, including lattice constants, bulk modulus and their pressure derivatives, are in very good agreement with the available experimental and theoretical data. The electronic band structure, density of states for the binary compounds and their ternary alloys are given. The dielectric function and the refractive index are also calculated using different models. The obtained results compare very well with previous calculations and experimental measurements.
机译：进行密度泛函计算以研究具有重要技术意义的B _xGa _（1-x）As三元合金的结构，电子和光学性质。这些计算基于全势增强平面波（FP-LAPW）方法中的总能量计算。对于交换相关电位，已使用局部密度近似（LDA）和广义梯度近似（GGA）。包括晶格常数，体积模量及其压力导数在内的结构特性与现有的实验和理论数据非常吻合。给出了二元化合物及其三元合金的电子能带结构，态密度。还使用不同的模型来计算介电函数和折射率。获得的结果与以前的计算和实验测量结果非常吻合。

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