Current density functional framework for spin-orbit coupling: Extension to periodic systems
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arXiv
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| Format: | Preprint |
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2024
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| _version_ | 1866910437865422848 |
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| author | Franzke, Yannick J. Holzer, Christof |
| author_facet | Franzke, Yannick J. Holzer, Christof |
| contents | Spin-orbit coupling induces a current density in the ground state, which consequently requires a generalization for meta-generalized gradient approximations. That is, the exchange-correlation energy has to be constructed as an explicit functional of the current density and a generalized kinetic energy density has to be formed to satisfy theoretical constraints. Herein, we generalize our previously presented formalism of spin-orbit current density functional theory [Holzer et al., J. Chem. Phys. 157, 204102 (2022)] to non-magnetic and magnetic periodic systems of arbitrary dimension. Besides the ground-state exchange-correlation potential, analytical derivatives such as geometry gradients and stress tensors are implemented. The importance of the current density is assessed for band gaps, lattice constants, magnetic transitions, and Rashba splittings. For the latter, the impact of the current density may be larger than the deviation between different density functional approximations. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2403_14420 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Current density functional framework for spin-orbit coupling: Extension to periodic systems Franzke, Yannick J. Holzer, Christof Chemical Physics Materials Science Spin-orbit coupling induces a current density in the ground state, which consequently requires a generalization for meta-generalized gradient approximations. That is, the exchange-correlation energy has to be constructed as an explicit functional of the current density and a generalized kinetic energy density has to be formed to satisfy theoretical constraints. Herein, we generalize our previously presented formalism of spin-orbit current density functional theory [Holzer et al., J. Chem. Phys. 157, 204102 (2022)] to non-magnetic and magnetic periodic systems of arbitrary dimension. Besides the ground-state exchange-correlation potential, analytical derivatives such as geometry gradients and stress tensors are implemented. The importance of the current density is assessed for band gaps, lattice constants, magnetic transitions, and Rashba splittings. For the latter, the impact of the current density may be larger than the deviation between different density functional approximations. |
| title | Current density functional framework for spin-orbit coupling: Extension to periodic systems |
| topic | Chemical Physics Materials Science |
| url | https://arxiv.org/abs/2403.14420 |