This title appears in the Scientific Report :
2023
Electron–plasmon and electron–magnon scattering in elementary ferromagnets from first principles: the $GWT$ self-energy
Electron–plasmon and electron–magnon scattering in elementary ferromagnets from first principles: the $GWT$ self-energy
This work combines two powerful self-energy techniques: the well-known $GW$ method and a self-energy recently developed by us that describes renormalization effects caused by the scattering of electrons with magnons and Stoner excitations. This $GT$ self-energy, which is fully k-dependent and contai...
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Personal Name(s): | Friedrich, Christoph |
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Contributing Institute: |
Quanten-Theorie der Materialien; IAS-1 Quanten-Theorie der Materialien; PGI-1 |
Imprint: |
2023
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Conference: | Towards exascale solutions in Green function methods and advanced DFT, Paphos (Cyprus), 2023-10-03 - 2023-10-08 |
Document Type: |
Conference Presentation |
Research Program: |
Topological Matter |
Subject (ZB): | |
Publikationsportal JuSER |
This work combines two powerful self-energy techniques: the well-known $GW$ method and a self-energy recently developed by us that describes renormalization effects caused by the scattering of electrons with magnons and Stoner excitations. This $GT$ self-energy, which is fully k-dependent and contains infinitely many spin-flip ladder diagrams, was shown to have a profound impact on the electronic band structure of Fe, Co, and Ni. In the present work, we refine the method by combining $GT$ with the $GW$ self-energy. The resulting $GWT$ spectral functions exhibit strong lifetime effects and emergent dispersion anomalies. They are in an overall better agreement with experimental spectra than those obtained with $GW$ or $GT$ alone, even showing partial improvements over local-spin-density approximation dynamical mean-field theory. The performed analysis provides a basis for applying the $GWT$ technique to a wider class of magnetic materials. This work was supported by the European Centre of Excellence MaX “Materials design at the Exascale” (grant no. 824143) funded by the EU. We gratefully acknowledge the computing time granted through JARA-HPC on the supercomputer JURECA at Forschungszentrum Jülich. |