Jörg Neugebauer

Research interests

Publications

• Machine learning–enabled high-entropy alloy discovery

  Science · 2022 · 10.1126/science.abo4940

• Cover Picture: Discovery of Elusive K4O6, a Compound Stabilized by Configurational Entropy of Polarons (Angew. Chem. Int. Ed. 1/2019)

  Angewandte Chemie International Edition · 2018 · https://doi.org/10.1002/anie.201813481

• Ultrastrong Medium‐Entropy Single‐Phase Alloys Designed via Severe Lattice Distortion

  Advanced Materials · 2018 · 10.1002/adma.201807142

• Ab initio assisted design of quinary dual-phase high-entropy alloys with transformation-induced plasticity

  Acta Materialia · 2017 · 10.1016/j.actamat.2017.07.023

• Ab initio thermodynamics of the CoCrFeMnNi high entropy alloy: Importance of entropy contributions beyond the configurational one

  Acta Materialia · 2015 · 10.1016/j.actamat.2015.08.050

• First-principles calculations for point defects in solids

  Reviews of Modern Physics · 2014 · 10.1103/revmodphys.86.253

• Ductility improvement of Mg alloys by solid solution: Ab initio modeling, synthesis and mechanical properties

  Acta Materialia · 2014 · 10.1016/j.actamat.2014.02.011

• The relation between ductility and stacking fault energies in Mg and Mg–Y alloys

  Acta Materialia · 2012 · 10.1016/j.actamat.2012.02.006

• Electrostatic interactions between charged defects in supercells

  physica status solidi (b) · 2010 · 10.1002/pssb.201046289

• Revealing the Design Principles of High‐Performance Biological Composites Using Ab initio and Multiscale Simulations: The Example of Lobster Cuticle

  Advanced Materials · 2009 · 10.1002/adma.200902019

• Fully Ab Initio Finite-Size Corrections for Charged-Defect Supercell Calculations

  Physical Review Letters · 2009 · 10.1103/physrevlett.102.016402

• A map for phase-change materials

  Nature Materials · 2008 · 10.1038/nmat2330

• Consistent set of band parameters for the group-III nitrides AlN, GaN, and InN

  Physical Review B · 2008 · https://doi.org/10.1103/physrevb.77.075202

• On the Accuracy of DFT for Describing Hydrogen Bonds: Dependence on the Bond Directionality

  The Journal of Physical Chemistry A · 2004 · 10.1021/jp0377073

• First-principles calculations for defects and impurities: Applications to III-nitrides

  Journal of Applied Physics · 2004 · 10.1063/1.1682673

• Universal alignment of hydrogen levels in semiconductors, insulators and solutions

  Nature · 2003 · 10.1038/nature01665

• Structure of GaN(0001): The laterally contracted Ga bilayer model

  Physical review. B, Condensed matter · 2000 · 10.1103/physrevb.61.9932

• Adatom diffusion at GaN (0001) and (0001) surfaces

  Applied Physics Letters · 1998 · 10.1063/1.121909

• Reconstructions of the GaN(0001¯) Surface

  Physical Review Letters · 1997 · 10.1103/physrevlett.79.3934

• Gallium vacancies and the yellow luminescence in GaN

  Applied Physics Letters · 1996 · 10.1063/1.117767

• Theory of GaN(101¯0) and ( 112¯0 ) surfaces

  Physical review. B, Condensed matter · 1996 · 10.1103/physrevb.53.r10477

• Role of hydrogen in doping of GaN

  Applied Physics Letters · 1996 · 10.1063/1.116027

• Hydrogen in GaN: Novel Aspects of a Common Impurity

  Physical Review Letters · 1995 · 10.1103/physrevlett.75.4452

• Atomic geometry and electronic structure of native defects in GaN

  Physical review. B, Condensed matter · 1994 · 10.1103/physrevb.50.8067

• Adsorbate-substrate and adsorbate-adsorbate interactions of Na and K adlayers on Al(111)

  Physical review. B, Condensed matter · 1992 · 10.1103/physrevb.46.16067

Current projects

No projects listed.