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Huhn, William P.; Blum, Volker
Physical review materials, 08/2017, Letnik: 1, Številka: 3Journal Article
We quantify the accuracy of different non-self-consistent and self-consistent spin-orbit coupling (SOC) treatments in Kohn-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 p1/2 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≈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.
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