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Electronic structure of GaAs_(1-x)N_x under pressure

机译：GaAs_（1-x）N_x的电子结构

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摘要

The electronic band structures of GaAs_(1-x)N_x for x=0.009, 0.016, 0.031 and 0.062 are calculated ab initio using a supercell approach in connection with the full-potential linear muffin-tin orbital method. Corrections for the 'LDA gap errors' are made by adding external potentials which are adjusted to yield correct gaps in pure GaAs. Even small amounts of nitrogen modify significantly the conduction bands, which become strongly non-parabolic. The effective mass in the lowest conduction band thus exhibits strong k-vector dependence. Calculated variations of gaps and effective masses with x and externally applied pressure are presented and compared to a variety of experimental data. There are significant error bars on our results due to the use of the supercell approach. These are estimated by examining the effects of varying the geometrical arrangement of the N-atoms substituting As. However, the calculations show that the electron mass for x > 0.009 is much larger than that of pure GaAs, and that it decreases with x.
机译：使用超级单元方法结合全电势线性松饼-锡轨道方法，从头算出Gas_（1-x）N_x对于x = 0.009、0.016、0.031和0.062的电子能带结构。通过添加外部电势来校正“ LDA间隙误差”，将其调整为在纯GaAs中产生正确的间隙。即使少量的氮也会显着地改变导带，从而使导带变得非常无抛物线。因此，在最低导带中的有效质量表现出很强的k矢量依赖性。给出了间隙和有效质量随x和外部施加压力的计算变化，并将其与各种实验数据进行了比较。由于使用了超级单元方法，因此我们的结果存在明显的误差线。这些是通过检查改变As的N原子的几何排列的影响来估算的。但是，计算表明，x> 0.009时的电子质量比纯GaAs的大得多，并且随x减小。

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