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Updated: May 31, 2026
08:44
Measurements of Long-range Electronic Correlations During Femtosecond Diffraction Experiments Performed on Nanocrystals of Buckminsterfullerene
Published on: August 22, 2017
Band calculations for 4f systems based on the dynamical mean field theory
Osamu Sakai1, Yukihiro Shimizu
1Department of Physics, Tokyo Metropolitan University, Hachioji 192-0397, Japan.
Summary
Dynamical mean field theory (DMFT) calculations for Ce compounds incorporate key electronic interactions. This advanced method improves band theory accuracy for cerium materials, including Ce metal and Ce-monopnictides.
Area of Science:
- Condensed Matter Physics
- Computational Materials Science
- Quantum Chemistry
Background:
- Cerium (Ce) compounds exhibit complex electronic behaviors crucial for materials science.
- Accurate theoretical modeling of Ce compounds requires advanced computational techniques.
- Dynamical Mean Field Theory (DMFT) is a powerful framework for studying strongly correlated electron systems.
Purpose of the Study:
- To report recent band calculations for Ce compounds using DMFT.
- To present an improved method for solving the auxiliary impurity problem within DMFT.
- To apply these calculations to understand the electronic structure of Ce metal and Ce-monopnictides.
Main Methods:
- Band calculations based on Dynamical Mean Field Theory (DMFT).
- Solving the auxiliary impurity problem using the NCAf(2)vc method.
- Incorporating the [Formula: see text] virtual excitation, crystalline field splitting (CFS), and spin-orbit interaction (SOI) into the self-energy.
Main Results:
- The NCAf(2)vc method successfully accounts for essential electronic interactions in Ce compounds.
- Quantitative band theory for Ce compounds is achieved through the inclusion of CFS and SOI.
- Applications to Ce metal and Ce-monopnictides demonstrate the method's efficacy.
Conclusions:
- The developed DMFT approach provides accurate band structures for Ce compounds.
- The inclusion of specific electronic processes is vital for quantitative predictions.
- This work advances the theoretical understanding and predictive capability for cerium-based materials.
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