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Anomalous band-gap bowing of AlN(1-x)Px alloy

机译:alN(1-x)px合金的异常带隙弯曲

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摘要

Electronic structure of zinc blende AlN(1-x)$Px alloy has been calculatedfrom first principles. Structural optimisation has been performed within theframework of LDA and the band-gaps calculated with the modified Becke-Jonson(MBJLDA) method. Two approaches have been examined: the virtual crystalapproximation (VCA) and the supercell-based calculations (SC). The compositiondependence of the lattice parameter obtained from the SC obeys Vegard's lawwhereas the volume optimisation in the VCA leads to an anomalous bowing of thelattice constant. A strong correlation between the band-gaps and the structuralparameter in the VCA method has been observed. On the other hand, in the SCmethod the supercell size and atoms arrangement (clustered vs. uniform) appearto have a great influence on the computed band-gaps. In particular, ananomalously big band-gap bowing has been found in the case of a clusteredconfiguration with relaxed geometry. Based on the performed tests and obtainedresults some general features of MBJLDA are discussed and its performance forsimilar systems predicted.
机译:从第一原理计算出了锌共混AlN(1-x)$ Px合金的电子结构。在LDA的框架内进行了结构优化,并使用改进的Becke-Jonson(MBJLDA)方法计算了带隙。已经研究了两种方法:虚拟晶体近似(VCA)和基于超级单元的计算(SC)。从SC获得的晶格参数的组成依赖性服从Vegard定律,而VCA中的体积优化导致晶格常数的异常弯曲。在VCA方法中,已经观察到带隙与结构参数之间的强相关性。另一方面,在SC方法中,超级单元的大小和原子排列(集群与均匀)似乎对计算的带隙有很大影响。特别地,在具有松弛几何形状的成簇构造的情况下,发现了异常大的带隙弯曲。根据已进行的测试和获得的结果,讨论了MBJLDA的一些一般特性,并预测了其在类似系统上的性能。

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