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Self-consistent treatment of spin-orbit coupling in solids using relativistic fully separable ab initio pseudopotentials
Abstract
We describe the implementation of total angular momentum dependent pseudopotentials in a plane wave formulation of density functional theory. Our approach thus goes beyond the scalar-relativistic approximation usually made in ab initio pseudopotential calculations and explicitly includes spin-orbit coupling. We outline the necessary extensions and compare the results to available all-electron calculations and experimental data.
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Citations
Cites
Self-interaction correction to density-functional approximations for many-electron systems
Perdew, J. P., & Zunger, A. (1981) · Physical Review B · doi:10.1103/physrevb.23.5048 · Cited by 20,887
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A Weyl Fermion semimetal with surface Fermi arcs in the transition metal monopnictide TaAs class
Huang, S.-M., Xu, S.-Y., Belopolski, I., Lee, C.-C., Chang, G., Wang, B., Alidoust, N., Bian, G., Neupane, M., Zhang, C., et al. (2015) · Nature Communications · doi:10.1038/ncomms8373 · Cited by 1,576
Spin-orbit gap of graphene: First-principles calculations
Yao, Y., Ye, F., Qi, X.-L., Zhang, S.-C., & Fang, Z. (2007) · Physical Review B · doi:10.1103/physrevb.75.041401 · Cited by 992
Topological nodal-line fermions in spin-orbit metal PbTaSe2
Bian, G., Chang, T.-R., Sankar, R., Xu, S.-Y., Zheng, H., Neupert, T., Chiu, C.-K., Huang, S.-M., Chang, G., Belopolski, I., et al. (2016) · Nature Communications · doi:10.1038/ncomms10556 · Cited by 857
Drumhead surface states and topological nodal-line fermions inTlTaSe2
Bian, G., Chang, T.-R., Zheng, H., Velury, S., Xu, S.-Y., Neupert, T., Chiu, C.-K., Huang, S.-M., Sanchez, D. S., Belopolski, I., et al. (2016) · Physical Review B · doi:10.1103/physrevb.93.121113 · Cited by 334
Metadata
- Authors
- Theurich, G., & Hill, N. A.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 2001-07-26
- Volume
- 64
- Issue
- 7
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W2028369506
- Cited by
- 244
- References
- 1
- FWCI
- 1.41
- Type
- journal article
- Language
- en
- Open access
- closed
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- Theurich, G., & Hill, N. A. (2001). Self-consistent treatment of spin-orbit coupling in solids using relativistic fully separable ab initio pseudopotentials. Physical Review B. https://doi.org/10.1103/physrevb.64.073106
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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