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Spin-dependent interactions in orbital-density-dependent functionals: Noncollinear Koopmans spectral functionals
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DOI：10.1103/PhysRevResearch.6.033085.png)
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摘要
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The presence of spin-orbit coupling or noncollinear 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 noncollinear Koopmans-compliant functionals based on Wannier functions and density-functional perturbation theory, targeting accurate spectral properties in the quasiparticle approximation. Our noncollinear Koopmanscompliant theory involves functionals of four-component orbital densities that can be obtained from the charge and spin-vector densities of Wannier functions. We validate our approach on four emblematic nonmagnetic 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 orbitaland spin-dependent interactions in many-body perturbation theory requires self-screening or vertex corrections, they emerge naturally in the Koopmans-functionals framework.
Keyword:
LOCALIZED WANNIER FUNCTIONS
ELECTRONIC-STRUCTURE
BAND-GAPS
SEMICONDUCTORS
APPROXIMATION
PHOTOEMISSION
NANOCRYSTALS
DYNAMICS
CSPBBR3
WSE2
期刊
IF:
4.2
论文数:
7.6K
被引数:
2.7W
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