Influence of exchange and correlation on structural and electronic properties of AlN, GaN, and InN polytypes
Influence of exchange and correlation on structural and electronic properties of AlN, GaN, and InN polytypes
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DOI：
10.1103/physrevb.84.195105
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发表时间：
2011-11-04
影响因子：
3.7
通讯作者：
Bechstedt, Friedhelm
中科院分区：
文献类型：
--
作者：
de Carvalho, Luiz Claudio;Schleife, Andre;Bechstedt, Friedhelm
采用最新开发的AM05交换相关（XC）泛函计算纤锌矿和锌-闪锌矿族iii氮化物的结构和弹性性能。将它们与基于局部密度近似或广义梯度近似的计算进行比较。我们发现AM05与实验结果吻合较好。原子几何形状用于计算Hedin的GW近似内的准粒子带结构，基于使用HSE混合XC泛函计算的初始电子结构。推导了重要的能带参数，如间隙能、晶体场分裂、自旋-轨道耦合常数和动量矩阵元素。预测了已知的非精确粒子的空穴质量和纤锌矿的各向异性自旋轨道常数。讨论了价带和导带的波矢量诱导的自旋轨道分裂。
Results for structural and elastic properties of wurtzite and zinc-blende group-III nitrides are calculated using the recently developed AM05 exchange-correlation (XC) functional. They are compared to calculations based on the local-density approximation or the generalized-gradient approximation. We find that AM05 provides a better agreement with experimental results. The atomic geometries are used to compute the quasiparticle band structures within Hedin's GW approximation, based on an initial electronic structure calculated using the HSE hybrid XC functional. Important band parameters such as gap energies, crystal-field splittings, spin-orbit coupling constants, and momentum matrix elements are derived. The less precisely known hole masses of InN and the anisotropic spin-orbit constants for wurtzite are predicted. The wave-vector-induced spin-orbit splittings of the valence and conduction bands are discussed.