The Computational Materials Design (CM) Department aims at the development and application of hierarchical and fully parameter-free multiscale methods which will allow a wide range of materials (semiconductors, biological/bio-inspired materials, metals, shape memory alloys) with hitherto unprecedented accuracy.  Previous studies in the MPIE include the ab initio based simulations of III-Nitride surface growth, the electronic properties of point and extended defects, modelling of ternary and quaternary III-V alloys, and the electronic and optical properties of nanostructures.  The main task of MPIE is the ab initio based growth simulations of semipolar AlInN surfaces (Dr. Liverios Lymperakis, Dr. Christoph Freysoldt, Prof. Jorg Neugebauer).

Selected publications:

• 1. L. Lymperakis and J. Neugebauer, Phys. Rev. B 79, 241308 (2009)
• 2. C. Freysoldt, J. Neugebauer and C.G. Van de Walle, Phys. Rev. Lett. 102, 016402 (2009)
• 3. C.G. Van de Walle and J. Neugebauer, Nature 423, 626 (2003).