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首页> 外文期刊>Physica status solidi, B. Basic research >Theoretical analysis of d electron effects on the electronic properties of wurtzite and zincblende GaN
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Theoretical analysis of d electron effects on the electronic properties of wurtzite and zincblende GaN

机译：d电子对纤锌矿和闪锌矿GaN电子性能的理论分析

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摘要

We investigate the electronic properties of the technologically important wide-band-gap semiconductor GaN employing 'state-of-the-art' DFT-LDA calculations using a FP-LAPW code. The Ga 3d electrons are treated both as core or as valence electrons and the wurtzite as well as the zincblende modifications of GaN are investigated. In particular, we address the influence of the lattice configuration and of the d electrons to the electronic structure of w-GaN and c-GaN. Band structures, densities of states, orbital-resolved densities of states, total and partial valence charge densities, and ionicity factors are analysed in great detail. The calculated values of the energy gaps, bandwidths, spin-orbit, crystal-field splittings, and the correct band degeneracies are compared to experimental and/or ab initio results. Several features of w-GaN resemble those of c-GaN. Most of the calculated band parameters, of band gaps, total and upper-valence bandwidths, and antisymmetric gap for w-GaN are close to those of c-GaN within 1%. The charge distributions have similar features meaning that this material has the same ionicity factor with or without Ga 3d hybridization in both structures. By examining the pressure dependence of the energy band gaps, the value of the hydrostatic deformation potential of the band gap has also been calculated. [References: 94]
机译：我们使用FP-LAPW代码使用“最先进的” DFT-LDA计算来研究具有技术重要性的宽带隙半导体GaN的电子性能。将Ga 3d电子既作为核电子也作为价电子处理，并且研究了GaN的纤锌矿和闪锌矿变体。特别地，我们解决了晶格结构和d电子对w-GaN和c-GaN的电子结构的影响。能带结构，态密度，轨道分辨态密度，总和部分价电荷密度以及离子性因子都进行了详细分析。将能隙，带宽，自旋轨道，晶体场分裂和正确的带简并性的计算值与实验和/或从头算的结果进行比较。 w-GaN的几个特征与c-GaN的相似。 w-GaN的大多数计算出的能带参数，带隙，总和高价带宽以及反对称间隙都在1％的范围内与c-GaN接近。电荷分布具有相似的特征，这意味着该材料在两个结构中具有或不具有Ga 3d杂化的情况下都具有相同的离子性因子。通过检查能带隙的压力依赖性，还计算了带隙的静水变形势的值。 [参考：94]

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