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One-hundred-three compound band-structure benchmark of post-self-consistent spin-orbit coupling treatments in density functional theory

Publication ,  Journal Article
Huhn, WP; Blum, V
Published in: Physical Review Materials
August 30, 2017

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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Published In

Physical Review Materials

DOI

EISSN

2475-9953

Publication Date

August 30, 2017

Volume

1

Issue

3

Related Subject Headings

  • 5104 Condensed matter physics
  • 4016 Materials engineering
  • 3403 Macromolecular and materials chemistry
 

Citation

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Huhn, W. P., & Blum, V. (2017). One-hundred-three compound band-structure benchmark of post-self-consistent spin-orbit coupling treatments in density functional theory. Physical Review Materials, 1(3). https://doi.org/10.1103/PhysRevMaterials.1.033803
Huhn, W. P., and V. Blum. “One-hundred-three compound band-structure benchmark of post-self-consistent spin-orbit coupling treatments in density functional theory.” Physical Review Materials 1, no. 3 (August 30, 2017). https://doi.org/10.1103/PhysRevMaterials.1.033803.
Huhn, W. P., and V. Blum. “One-hundred-three compound band-structure benchmark of post-self-consistent spin-orbit coupling treatments in density functional theory.” Physical Review Materials, vol. 1, no. 3, Aug. 2017. Scopus, doi:10.1103/PhysRevMaterials.1.033803.

Published In

Physical Review Materials

DOI

EISSN

2475-9953

Publication Date

August 30, 2017

Volume

1

Issue

3

Related Subject Headings

  • 5104 Condensed matter physics
  • 4016 Materials engineering
  • 3403 Macromolecular and materials chemistry