2026-07-06T18:48:11Z https://archive.materialscloud.org/oai2d

oai:materialscloud.org:2052 2024-06-03T12:03:06Z community-mcarchive openaire_data

Marrazzo, Antimo Colonna, Nicola Marrazzo, Antimo Colonna, Nicola 2024-06-03 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. text/plain application/gzip text/markdown https://doi.org/10.24435/materialscloud:kp-2v oai:materialscloud.org:2052 mcid:2024.83 eng Materials Cloud https://doi.org/10.1103/PhysRevResearch.6.033085 https://doi.org/10.48550/arXiv.2402.14575 https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:2j-mn info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode MARVEL/P4 SNSF Spin-orbit coupling Spin-dependent interactions Non-collinear magnetism Spectral functionals Transition-metal dichalcogenide Metal halide perovskite Spin-torque Spin-dependent interactions in orbital-density-dependent functionals: non-collinear Koopmans spectral functionals info:eu-repo/semantics/other