Bibliographic Details
| Title: |
Spin-dependent interactions in orbital-density-dependent functionals: non-collinear Koopmans spectral functionals |
| Authors: |
Marrazzo, Antimo, Colonna, Nicola |
| Source: |
Physical Review Research 6 (3), 033085 (2024) |
| Publication Year: |
2024 |
| Collection: |
Condensed Matter |
| Subject Terms: |
Condensed Matter - Materials Science |
| More Details: |
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 WSe$_2$, the cubic perovskite CsPbBr$_3$, and the ferromagnetic semiconductor CrI$_3$. 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.
Comment: 16 pages, 6 figures, 4 tables + supplementary material (5 pages): added simulations and discussion for ferromagnetic bulk CrI3, added references, fixed typos |
| Document Type: |
Working Paper |
| DOI: |
10.1103/PhysRevResearch.6.033085 |
| Access URL: |
http://arxiv.org/abs/2402.14575 |
| Accession Number: |
edsarx.2402.14575 |
| Database: |
arXiv |
