Group Leader

Key Publications

Christoph Freysoldt, Blazej Grabowski, Tilmann Hickel, Jörg Neugebauer, Georg Kresse, Anderson Janotti, and Chris G. Van de Walle, "First-principles calculations for point defects in solids," Reviews of Modern Physics 86 (1), 253 (2014).
Sixten Boeck, Christoph Freysoldt, Alexey Dick, Lars Ismer, and Jörg Neugebauer, "The object-oriented DFT program library S/PHI/nX," Computer Physics Communications 182 (3), 543-554 (2011).
Christoph Freysoldt, Jörg Neugebauer, and Chris G. Van de Walle, "Fully ab initio finite-size corrections for charged defect supercell calculations," Physical Review Letters 102 (1), 016402 (2009).

Defect Chemistry and Spectroscopy

Defect Chemistry and Spectroscopy

The Defect chemistry and Spectroscopy group's aim is to develop multi-scale simulation techniques for point defects and related topics, and to apply them to problems in functional materials design.

Code development

An important activity is to maintain and extend our in-house DFT library S/PHI/nX. Recent achievements include

  • phonon interpolation for ionic systems with anisotropic Born charges
  • atomic spin constraints
  • optimized key routines (FFT-based convolution, reciprocal space projection) to improve performance on modern multi-core, vectorized CPUs
Perfomance of the supercell correction scheme. Zoom Image
Perfomance of the supercell correction scheme.

Multi-scale method development


We work in the following application fields:

  •     GaN-based alloys for high-performance LEDs
  •     thin film solar cell materials
  •     oxides & corrosion




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