TRR 142 - Ab initio theory for photonic materials (B04)

Overview

In this project, we develop computational methods and perform calculations that aim at the parameter-free modeling of the photonic materials studied in the CRC with predictive accuracy. Particular attention is paid to the nonlinear optical response. The influence of electronic many-body effects, electron-phonon coupling and spin-orbit coupling is explored for real materials characterized by intrinsic defects, dopants, interfaces and domain boundaries. Our goals are (i) to thoroughly understand the influence of material parameters like structure, composition, strain, doping or external fields, (ii) to interpret and rationalize the experimental data and ultimately (iii) to assist in the design of materials for photonic devices within the CRC.

Key Facts

Research profile area:
Optoelectronics and Photonics
Project type:
Research
Project duration:
04/2014 - 03/2021
Funded by:
DFG
Website:
Homepage

More Information

Principal Investigators

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Prof. Dr. Uwe Gerstmann

Theoretical Materials Physics

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Prof. Dr. Arno Schindlmayr

Many-Body Theory of Solids

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Prof. Dr. Wolf Gero Schmidt

Faculty of Science

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Publications

Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response
F. Schmidt, A.L. Kozub, U. Gerstmann, W.G. Schmidt, A. Schindlmayr, in: G. Corradi, L. Kovács (Eds.), New Trends in Lithium Niobate: From Bulk to Nanocrystals, MDPI, Basel, 2022, pp. 231–248.
Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4
S. Neufeld, A. Schindlmayr, W.G. Schmidt, Journal of Physics: Materials 5 (2022).
A density-functional theory study of hole and defect-bound exciton polarons in lithium niobate
F. Schmidt, A.L. Kozub, U. Gerstmann, W.G. Schmidt, A. Schindlmayr, Crystals 12 (2022).
Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC
H. Jurgen von Bardeleben, J.-L. Cantin, U. Gerstmann, W.G. Schmidt, T. Biktagirov, Nano Letters 21 (2021) 8119–8125.
Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene
D. Slawig, M. Gruschwitz, U. Gerstmann, E. Rauls, C. Tegenkamp, The Journal of Physical Chemistry C 125 (2021) 20087–20093.
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