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Publication date: Jun 03, 2024
The presence of spin-orbit coupling or non-collinear magnetic spin states can have dramatic effects on the ground-state and spectral properties of materials, in particular on the band structure. Here, we develop non-collinear Koopmans-compliant functionals based on Wannier functions and density-functional perturbation theory, targeting accurate spectral properties in the quasiparticle approximation. Our non-collinear Koopmans-compliant theory involves functionals of four-component orbitals densities, that can be obtained from the charge and spin-vector densities of Wannier functions. We validate our approach on four emblematic non-magnetic and magnetic semiconductors where the effect of spin-orbit coupling goes from small to very large: the III-IV semiconductor GaAs, the transition-metal dichalcogenide WSe₂, the cubic perovskite CsPbBr₃, and the ferromagnetic semiconductor CrI₃. The predicted band gaps are comparable in accuracy to state-of-the-art many-body perturbation theory and include spin-dependent interactions and screening effects that are missing in standard diagrammatic approaches based on the random phase approximation. While the inclusion of orbital- and spin-dependent interactions in many-body perturbation theory requires self-screening or vertex corrections, they emerge naturally in the Koopmans-functionals framework.
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File name | Size | Description |
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README.txt
MD5md5:5727b52370e367cdd121d73d7f2c5524
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8.8 KiB | File with a detailed description of the content of the archive "data.tar.gz" |
data.tar.gz
MD5md5:cc0705d36c19c977b42627907d5b3ae4
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115.8 MiB | Archive with all the input and output files to reproduce the results |
2024.83 (version v1) [This version] | Jun 03, 2024 | DOI10.24435/materialscloud:kp-2v |