Max Planck Institute for Sustainable Materials

Electronic Passivation Schemes for Materials Exhibiting Spontaneous Polarization

Publications of Sergej Schuwalow

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Journal Article (1)

Journal Article

Rogal, J.; Divinski, S. V.; Finnis, M. W.; Glensk, A.; Neugebauer, J.; Perepezko, J. H.; Schuwalow, S.; Sluiter, M. H. F.; Sundman, B. O.: Perspectives on point defect thermodynamics. Physica Status Solidi B 251 (1), pp. 97 - 129 (2014)

MPG.PuRe

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Scientists

Dr. Liverios Lymperakis

+49 211 6792 785 +49 211 6792 586 lymperakis@...

Research Groups

The "Electrochemistry and Corrosion" group

The aim of the group "Electrochemistry and Corrosion" is to develop and apply ab-initio based mutli-scale simulation techniques to tackle problems in electrochemistry, with a strong focus on corrosion and related topics.

Growth Modelling

The growth modeling project group ficuses on the epitaxial growth and the properties of compound semiconductors and nanostructures. The aim of the project group Growth Modelling is to investigate the physics underlying the growth of semiconductor materials.

Publications

Su-Hyun Yoo, Mira Todorova, Darshana Wickramaratne, Leigh Weston, Chris G. Van de Walle, and Jörg Neugebauer, "Finite-size correction for slab supercell calculations of materials with spontaneous polarization," npj Computational Materials 7 (1), 58 (2021).

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publisher-version

Su-Hyun Yoo, Liverios Lymperakis, and Jörg Neugebauer, "Efficient electronic passivation scheme for computing low-symmetry compound semiconductor surfaces in density-functional theory slab calculations," Physical Review Materials 5 (4), 044605 (2021).

MPG.PuRe

DOI

publisher-version