One-hundred-three compound band-structure benchmark of post-self-consistent spin-orbit coupling treatments in density functional theory
One-hundred-three compound band-structure benchmark of post-self-consistent spin-orbit coupling treatments in density functional theory
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DOI：
10.1103/physrevmaterials.1.033803
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发表时间：
2017-08-30
影响因子：
3.4
通讯作者：
Blum, Volker
中科院分区：
文献类型：
--
作者：
Huhn, William P.;Blum, Volker
我们通过为 103 种无机化合物的价态和低位导带能带（涵盖直至钋的化学元素）提供能带结构基准集，量化了 Kohn-Sham 和混合密度泛函理论中不同非自洽和自洽自旋轨道耦合 (SOC) 处理的准确性。 PBE 密度泛函的参考能带结构是使用全势（线性化）增强平面波代码 WIEN2K 获得的，采用其对 SOC 的自洽处理，包括基组中的狄拉克型 p(1/2) 轨道。我们使用这个基准集来对基于标量相对论轨道和数字原子中心轨道基函数的计算更简单、非自洽的 SOC 全电子处理进行基准测试。对于 Z 接近 50 的元素，两种处理方法实际上完全一致。对于所考虑的最重元素（Tl、Pb、Bi、Po），捕获由于 SOC 引起的能带结构变化，相对偏差为 11% 或更小。对于不同的密度泛函（PBE 与混合 HSE06），我们表明自旋轨道耦合的效果通常是相似的，但如果预测的基础标量相对论能带结构的定性特征不一致，则可能会有所不同。本工作中考虑的所有能带结构都可以通过 NOMAD 存储库在线获取，以帮助未来的基准研究和方法开发。
We quantify the accuracy of different non-self-consistent and self-consistent spin-orbit coupling (SOC) treatments inKohn-Sham and hybrid density functional theory by providing a band-structure benchmark set for the valence and low-lying conduction energy bands of 103 inorganic compounds, covering chemical elements up to polonium. Reference energy band structures for the PBE density functional are obtained using the full-potential (linearized) augmented plane wave code WIEN2K, employing its self-consistent treatment of SOC including Dirac-type p(1/2) orbitals in the basis set. We use this benchmark set to benchmark a computationally simpler, non-self-consistent all-electron treatment of SOC based on scalar-relativistic orbitals and numeric atom-centered orbital basis functions. For elements up to Z approximate to 50, both treatments agree virtually exactly. For the heaviest elements considered (Tl, Pb, Bi, Po), the band-structure changes due to SOC are captured with a relative deviation of 11% or less. For different density functionals (PBE versus the hybrid HSE06), we show that the effect of spin-orbit coupling is usually similar but can be dissimilar if the qualitative features of the predicted underlying scalar-relativistic band structures do not agree. All band structures considered in this work are available online via the NOMAD repository to aid in future benchmark studies and methods development.