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B04: Ab-initio theory for photonic materials

M. Sc. Falko Schmidt
2x2x2 repetition of the lithium niobate unit cell. By replacing a lithium atom by a niobium atom, a bipolaron (yellow) forms at this point defect and a neighbouring regular niobium atom.

M.Sc. Falko Schmidt, AG Schindlmayr and AG Schmidt

What is the challenge of my project? Why am I eager to do it?
We investigate the optical properties of semiconductors such as lithium niobate using numerical methods. Starting from density-functional theory, we additionally include quasiparticle and excitonic effects to gain better agreement with experimental data. By constructing large supercells, point defects can be included. We calculate both linear absorption spectra as well as computationally more demanding nonlinear optical spectra.

Why did I choose this project?
The project aims at gaining deeper insight into optical properties of ferroelectrica. Different point defects cause different features in the optical response. By comparison with experimental data, it can be determined which defects are present in a material. This can help other groups of the project to better understand the materials they are working with. Ultimately, we hope that our research will be the foundation for technological inventions used in everyday life.