Polarons, or charge carriers coupled to crystal lattice deformations, are a very common phenomenon in crystalline materials. They can determine electrical conductivity and are even capable of inducing metal-semiconductor transitions. This lecture will give an overview of the historical theoretical treatment of polarons and then focus on more recent ab initio modeling of polarons, but before that we will shortly look into basic electronic structure theory and standard electronic structure calculation methods that are widely used for ab initio materials modelling.
In this way you will become familiar, if you are not yet, with standard theories fundamental to solid-state theory, and a specific electron-phonon coupling phenomenon, the polaron. Also, you will learn how to do ab initio calculations yourselves.
Content of this course:
- Landau-Pekar theory of polarons
- post-Landau-Pekar theories of polarons
- Hartree-Fock theory
- Density-functional theory (DFT) and beyond for polarons
- Ab initio supercell calculations of polaron properties
- Ab initio polaron equations
What we will do:
- lectures
- discussion of scientific papers on polarons (historical & recent)
- theoretical exercises
- hands-on sessions
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