J. Neugebauer

发表

Ab initio vibrational free energies including anharmonicity for multicomponent alloys

Y. Ikeda, A. Shapeev, P. Srinivasan, 2019, npj Computational Materials.

Cover Picture: Discovery of Elusive K 4 O 6 , a Compound Stabilized by Configurational Entropy of Polarons (Angew. Chem. Int. Ed. 1/2019)

C. Felser, M. Jansen, M. Schmidt, 2019, Angewandte Chemie International Edition.

From generalized stacking fault energies to dislocation properties: Five-energy-point approach and solid solution effects in magnesium

D. Raabe, B. Svendsen, J. Neugebauer, 2015 .

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

C. Walle, J. Neugebauer, 2004 .

Interplay between interstitial displacement and displacive lattice transformations

J. Rogal, J. Neugebauer, Xie Zhang, 2016 .

Nitride Semiconductors: Handbook on Materials and Devices

M. Albrecht, P. Ruterana, J. Neugebauer, 2003 .

Fully ab initio finite-size corrections for charged-defect supercell calculations.

C. Freysoldt, J. Neugebauer, C. G. Van de Walle, 2009, Physical review letters.

First-principles calculations for point defects in solids

G. Kresse, A. Janotti, C. Walle, 2014 .

First-principles calculations of the structural and electronic properties of clean GaN (0001) surfaces

J. Neugebauer, A. L. Rosa, 2006 .

Large anisotropic adatom kinetics on nonpolar GaN surfaces: Consequences for surface morphologies and nanowire growth

J. Neugebauer, L. Lymperakis, 2009 .

A rare-earth free magnesium alloy with improved intrinsic ductility

D. Raabe, D. Raabe, S. Korte-Kerzel, 2017, Scientific Reports.

Adatom kinetics on and below the surface: the existence of a new diffusion channel.

M. Scheffler, J. Neugebauer, R. Feenstra, 2003, Physical review letters.

Ab Initio Guided Design of Materials

Dierk Raabe, Jörg Neugebauer, Martin Friák, 2013 .

Impact of lattice relaxations on phase transitions in a high-entropy alloy studied by machine-learning potentials

Fritz Körmann, Jörg Neugebauer, A. Shapeev, 2018, npj Computational Materials.

Universal alignment of hydrogen levels in semiconductors, insulators and solutions

Chris G. Van de Walle, C. Walle, J. Neugebauer, 2003, Nature.

Scale bridging description of coherent phase equilibria in the presence of surfaces and interfaces

S. Brinckmann, R. Spatschek, G. Gobbi, 2016, 1606.01411.

Role of hydrogen in doping of GaN

Jörg Neugebauer, Chris G. Van de Walle, C. Walle, 1996 .

Improved method of calculating ab initio high-temperature thermodynamic properties with application to ZrC

Blazej Grabowski, Jörg Neugebauer, Albert Glensk, 2015 .

Understanding Anharmonicity in fcc Materials: From its Origin to ab initio Strategies beyond the Quasiharmonic Approximation.

B. Grabowski, A. Glensk, J. Neugebauer, 2015, Physical review letters.

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

M. Scheffler, M. Scheffler, J. Neugebauer, 1998, cond-mat/9809006.

First-principles studies of beryllium doping of GaN

Jörg Neugebauer, Chris G. Van de Walle, C. Walle, 2001 .

Ab initio‐based bulk and surface thermodynamics of InGaN alloys: Investigating the effects of strain and surface polarity

Jörg Neugebauer, A. Duff, J. Neugebauer, 2015 .

Tetragonal fcc-Fe induced by κ -carbide precipitates: Atomic scale insights from correlative electron microscopy, atom probe tomography, and density functional theory

B. Berkels, M. Herbig, D. Raabe, 2018 .

Imaging individual solute atoms at crystalline imperfections in metals

A. N. Ladines, R. Drautz, D. Raabe, 2019, New Journal of Physics.

Multiscale description of dislocation induced nano-hydrides

B. Grabowski, J. Neugebauer, G. Leyson, 2015 .

Hydrogen-enhanced plasticity at dilute bulk H concentrations: The role of H-H interactions and the formation of local hydrides

J. Neugebauer, L. Lymperakis, J. V. Pezold, 2011 .

Atomic relaxation around defects in magnetically disordered materials computed by atomic spin constraints within an efficient Lagrange formalism

C. Freysoldt, J. Neugebauer, Xie Zhang, 2020 .

Influence of magnetic excitations on the phase stability of metals and steels

F. Körmann, J. Neugebauer, T. Hickel, 2012 .

Beyond Solid Solution High‐Entropy Alloys: Tailoring Magnetic Properties via Spinodal Decomposition

M. Farle, D. Ponge, D. Raabe, 2020, Advanced Functional Materials.

Transferability of interatomic potentials for molybdenum and silicon

R. Drautz, J. Neugebauer, T. Hammerschmidt, 2019, Modelling and Simulation in Materials Science and Engineering.

Reconstructions of GaN(0001) and (0001̄) surfaces: Ga-rich metallic structures

D. Greve, M. Skowronski, A. Smith, 1998 .

Quaternary Al-Cu-Mg-Si Q Phase: Sample Preparation, Heat Capacity Measurement and First-Principles Calculations

F. Körmann, J. Neugebauer, M. Rettenmayr, 2016 .

Segregation-assisted spinodal and transient spinodal phase separation at grain boundaries

D. Ponge, D. Raabe, B. Gault, 2019, npj Computational Materials.

Methodological challenges in combining quantum-mechanical and continuum approaches for materials science applications

H. Emmerich, F. Roters, D. Raabe, 2011 .

Ab initio study of single-crystalline and polycrystalline elastic properties of Mg-substituted calcite crystals.

S. Nikolov, D. Raabe, J. Neugebauer, 2013, Journal of the mechanical behavior of biomedical materials.

Defects, Impurities and Doping Levels in Wide-Band-Gap Semiconductors

C. Walle, J. Neugebauer, 1996 .

Interplay of Chemistry and Faceting at Grain Boundaries in a Model Al Alloy.

D. Ponge, D. Raabe, B. Gault, 2020, Physical review letters.

A fully automated approach to calculate the melting temperature of elemental crystals

B. Grabowski, F. Körmann, J. Neugebauer, 2021, Computational Materials Science.

Theory of Point Defects and Complexes in GaN

C. Walle, J. Neugebauer, 1995 .

Atomistic Modeling‐Based Design of Novel Materials

F. Körmann, J. Neugebauer, D. Music, 2017 .

Scanning tunneling microscopy observation of surface reconstruction of GaN on sapphire and 6H-SiC

D. Greve, M. Skowronski, A. Smith, 1997 .

Efficient approach to compute melting properties fully from ab initio with application to Cu

Blazej Grabowski, Jörg Neugebauer, B. Grabowski, 2017 .

Performance of the standard exchange-correlation functionals in predicting melting properties fully from first principles: Application to Al and magnetic Ni

A. Ruban, B. Grabowski, F. Körmann, 2020, Physical Review B.

Electronic structure of 1/6 partial dislocations in wurtzite GaN

P. Komninou, T. Karakostas, J. Neugebauer, 2011 .

Designing Heusler nanoprecipitates by elastic misfit stabilization in Fe–Mn maraging steels

D. Ponge, D. Raabe, P. Choi, 2014 .

Nanoscale Transformations in Steels

D. Ponge, D. Raabe, P. Choi, 2013 .

Doping of Aigan Alloys

C. Stampfl, C. Walle, J. Neugebauer, 1998 .

Reconstructions of the GaN$0001̄$ Surface

D. Greve, A. Smith, J. Neugebauer, 1997 .

In situ scanning tunneling microscopy study of selective dissolution of Au3Cu and Cu3Au (001)

J. Neugebauer, M. Stratmann, F. Renner, 2011 .

Defects and defect reactions in semiconductor nitrides

C. Stampfl, C. Walle, J. Neugebauer, 1999 .

Short-range order in face-centered cubic VCoNi alloys

A. Ruban, A. Shapeev, F. Körmann, 2020, Physical Review Materials.

Origin of the Low Magnetic Moment in Fe2AlTi: An Ab Initio Study

J. Neugebauer, A. Slavík, M. Palm, 2018, Materials.

Anomalous phonon life time shortening in paramagnetic CrN caused by magneto-lattice coupling : A combined spin and ab initio molecular dynamics study

B. Grabowski, F. Körmann, A. Glensk, 2018 .

Nonlinear elastic effects in phase field crystal and amplitude equations: Comparison to ab initio simulations of bcc metals and graphene

N. Goldenfeld, R. Spatschek, B. Svendsen, 2016, 1602.02537.

Direct minimization technique for metals in density-functional theory

C. Freysoldt, J. Neugebauer, S. Boeck, 2009 .

Polarization-induced charge carrier separation in polar and nonpolar grown GaN quantum dots

J. Neugebauer, T. Hickel, O. Marquardt, 2009 .

Vacancy formation energies in fcc metals: Influence of exchange-correlation functionals and correction schemes

J. Neugebauer, T. Hickel, R. Nazarov, 2012 .

Correlation analysis of strongly fluctuating atomic volumes, charges, and stresses in body-centered cubic refractory high-entropy alloys

Y. Ikeda, B. Grabowski, F. Körmann, 2020, Physical Review Materials.

Impact of local lattice relaxations on phase stability and chemical ordering in bcc NbMoTaW high-entropy alloys explored by ab initio based machine-learning potentials

A. Shapeev, J. Neugebauer, Tatiana Kostiuchenko, 2018, 1810.10820.

Theory-guided bottom-up design of β-titanium alloys as biomaterials based on first principles calculations: Theory and experiments

D. Raabe, B. Sander, J. Neugebauer, 2007 .

Density-functional theory calculations for polyatomic systems : Electronic structure , static and elastic properties and ab initio molecular dynamics

M. Scheffler, J. Neugebauer, M. Bockstedte, 1997 .

Elastically frustrated rehybridization: Origin of chemical order and compositional limits in InGaN quantum wells

M. Albrecht, Zhizhong Chen, C. Freysoldt, 2018 .

Combined multifrequency EPR and DFT study of dangling bonds in a-Si:H

B. Rech, K. Lips, C. Freysoldt, 2011 .

Role Of Hydrogen And Hydrogen Complexes In Doping Of Gan

J. Neugebauer, Chris G. Van de wallei, 1996 .

Reconstructions and electronic structure of (11-22) and (11-2-2) semipolar AlN surfaces

P. Komninou, T. Karakostas, J. Neugebauer, 2012 .

Combined ab initio and experimental study of structural and elastic properties of Fe3Al-based ternaries

G. Frommeyer, J. Neugebauer, M. Friák, 2010 .

Cohesive properties of group-III nitrides: A comparative study of all-electron and pseudopotential calculations using the generalized gradient approximation

M. Scheffler, C. Stampfl, M. Fuchs, 2002 .

Indium incorporation and surface segregation during InGaN growth by molecular beam epitaxy

D. Greve, J. Neugebauer, R. Feenstra, 2000 .

Possibility of a Mott-Hubbard ground state for the SiC(0001) surface

J. Neugebauer, J. Northrup, 1998 .

Functional adaptation of crustacean exoskeletal elements through structural and compositional diversity: a combined experimental and theoretical study

S. Nikolov, D. Raabe, J. Neugebauer, 2016, Bioinspiration & biomimetics.

Polarization effects due to thickness fluctuations in nonpolar InGaN/GaN quantum wells

J. Neugebauer, C. D. Walle, T. Hickel, 2013 .

Morphology and surface reconstructions of GaN(1100) surfaces

C. D. Lee, J. Neugebauer, R. Feenstra, 2003 .

Morphology and surface reconstructions of m-plane GaN

C. D. Lee, J. Neugebauer, R. Feenstra, 2002 .

Solution enthalpy of hydrogen in fourth row elements: Systematic trends derived from first principles

J. Neugebauer, T. Hickel, U. Aydin, 2012 .

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

D. Raabe, J. Neugebauer, S. Zaefferer, 2012 .

Ab initio study of pressure stabilized NiTi allotropes: Pressure-induced transformations and hysteresis loops

J. Neugebauer, D. Holec, M. Fri'ak, 2011, 1110.2898.

Pressure dependence of the Curie temperature in bcc iron studied by ab initio simulations

A. Dick, F. Körmann, J. Neugebauer, 2009 .

Ab Initio Study of Elastic Properties in Fe3Al-Based Alloys

G. Frommeyer, J. Neugebauer, M. Palm, 2010 .

Determination of symmetry reduced structures by a soft-phonon analysis in Ni2MnGa

B. Grabowski, J. Neugebauer, T. Hickel, 2007 .

Grain boundary diffusion in severely deformed Al-based alloy

Ankit K. Gupta, G. Wilde, J. Neugebauer, 2017, 1701.06694.

Temperature stabilized surface reconstructions at polar ZnO(0001).

J. Neugebauer, G. Grundmeier, M. Valtiner, 2009, Physical review letters.

A comparison of atomistic and continuum theoretical approaches to determine electronic properties of GaN/AlN quantum dots

G. Czycholl, J. Neugebauer, S. Schulz, 2008, 0811.1461.

Magnetic properties of the CrMnFeCoNi high-entropy alloy

E. George, J. Neugebauer, V. Holý, 2017 .

Ab initio study of compositional trends in solid solution strengthening in metals with low Peierls stresses

D. Raabe, J. Neugebauer, D. Ma, 2015 .

Ab initio identified design principles of solid-solution strengthening in Al

D. Raabe, J. Neugebauer, D. Ma, 2013, Science and technology of advanced materials.

Ab initio EPR parameters for dangling-bond defect complexes in silicon: Effect of Jahn-Teller distortion

U. Gerstmann, C. Freysoldt, J. Neugebauer, 2012 .

Interplay of strain and interdiffusion in Heusler alloy bilayers

A. Hütten, B. Dutta, J. Neugebauer, 2015 .

Indium induced changes in GaN(0001) surface morphology

J. Neugebauer, J. Northrup, 1999 .

Separating strain from composition in unit cell parameter maps obtained from aberration corrected high resolution transmission electron microscopy imaging

M. Albrecht, A. Duff, J. Neugebauer, 2014 .

Dangling-bond defect in a-Si:H: Characterization of network and strain effects by first-principles calculation of the EPR parameters

David Alan Drabold, F. Inam, M. Zeman, 2013, Physical Review B.

Strain induced deep electronic states around threading dislocations in GaN.

M. Albrecht, J. Neugebauer, H. Strunk, 2004, Physical review letters.

First-principles study of the thermodynamics of hydrogen-vacancy interaction in fcc iron

J. Neugebauer, T. Hickel, R. Nazarov, 2010 .

Combined atom probe tomography and density functional theory investigation of the Al off-stoichiometry of κ-carbides in an austenitic Fe–Mn–Al–C low density steel

M. Herbig, J. Seol, D. Raabe, 2016 .

Quantum-Mechanical Study of Single-Crystalline and Polycrystalline Elastic Properties of Mg-Substituted Calcite Crystals

S. Nikolov, D. Raabe, J. Neugebauer, 2013 .

Strong impact of lattice vibrations on electronic and magnetic properties of paramagnetic Fe revealed by disordered local moments molecular dynamics

B. Grabowski, F. Körmann, A. Glensk, 2016 .

Role of semicore states in the electronic structure of group-III nitrides: An exact exchange study

M. Scheffler, M. Fuchs, J. Neugebauer, 2005, cond-mat/0509245.

Ab Initio Predicted Impact of Pt on Phase Stabilities in Ni-Mn-Ga Heusler Alloys

B. Dutta, J. Neugebauer, P. Entel, 2014 .

Multiscale modeling of hydrogen enhanced homogeneous dislocation nucleation

B. Grabowski, J. Neugebauer, G. Leyson, 2016 .

First-principles investigation of hydrogen interaction with TiC precipitates in α -Fe

J. Neugebauer, C. Elsässer, M. Mrovec, 2016 .

Defect phases – thermodynamics and impact on material properties

D. Raabe, S. Korte-Kerzel, J. Neugebauer, 2021, International Materials Reviews.

Thermodynamics of grain boundary segregation, interfacial spinodal and their relevance for nucleation during solid-solid phase transitions

D. Ponge, D. Raabe, B. Gault, 2019, Acta Materialia.

A machine learning approach to model solute grain boundary segregation

B. Grabowski, J. Neugebauer, R. Hadian, 2018, npj Computational Materials.

Atomistic calculations on interfaces: Bridging the length and time scales

J. Neugebauer, M. Friák, L. Lymperakis, 2009 .

Theory-Guided Materials Design of Multi-Phase Ti-Nb Alloys with Bone-Matching Elastic Properties

D. Raabe, B. Sander, J. Neugebauer, 2012, Materials.

Advancing density functional theory to finite temperatures: methods and applications in steel design

B. Grabowski, F. Körmann, J. Neugebauer, 2012, Journal of physics. Condensed matter : an Institute of Physics journal.

Rescaled Monte Carlo approach for magnetic systems: Ab initio thermodynamics of bcc iron

Fritz Körmann, Tilmann Hickel, A. Dick, 2010 .

Free energy of bcc iron: Integrated ab initio derivation of vibrational, electronic, and magnetic contributions

A. Dick, B. Hallstedt, B. Grabowski, 2008 .

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

S. Nikolov, D. Raabe, J. Neugebauer, 2010, Advanced materials.

Ab initio study of H-vacancy interactions in fcc metals: Implications for the formation of superabundant vacancies

J. Neugebauer, T. Hickel, R. Nazarov, 2014 .

Ab Initio Based Understanding of the Segregation and Diffusion Mechanisms of Hydrogen in Steels

B. Grabowski, J. Neugebauer, T. Hickel, 2014 .

Ab initio simulation of hydrogen-induced decohesion in cementite-containing microstructures

J. Neugebauer, T. Hickel, E. McEniry, 2018 .

First-principles study on the interaction of H interstitials with grain boundaries in alpha- and gamma-Fe

R. Drautz, J. Rogal, J. Neugebauer, 2011 .

A density functional theory based estimation of the anharmonic contributions to the free energy of a polypeptide helix.

J. Neugebauer, J. Ireta, L. Ismer, 2011, The Journal of chemical physics.

From electronic structure to phase diagrams: A bottom-up approach to understand the stability of titanium–transition metal alloys

C. Tasan, D. Raabe, B. Grabowski, 2016 .

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

D. Ponge, D. Raabe, B. Gault, 2018, Advanced materials.

The Role of κ-Carbides as Hydrogen Traps in High-Mn Steels

R. Dronskowski, J. Neugebauer, P. Dey, 2017 .

Ab initio explanation of disorder and off-stoichiometry in Fe-Mn-Al-C κ carbides

M. Herbig, D. Raabe, B. Dutta, 2017, 1701.06910.

Ab initio study on the solubility and kinetics of hydrogen in austenitic high Mn steels

J. Neugebauer, T. Hickel, L. Ismer, 2010 .

Mechanism of collective interstitial ordering in Fe–C alloys

Jörg Neugebauer, Tilmann Hickel, Jutta Rogal, 2020, Nature Materials.

Ab initio study of the thermodynamic properties of nonmagnetic elementary fcc metals: Exchange-correlation-related error bars and chemical trends

Blazej Grabowski, Jörg Neugebauer, Tilmann Hickel, 2007 .

General theory of interstitial diffusion in crystals

J. Neugebauer, S. Fujita, 1988 .

Discovery of Elusive K 4 O 6 , a Compound Stabilized by Configurational Entropy of Polarons

C. Felser, M. Jansen, M. Schmidt, 2018, Angewandte Chemie.

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

M. Scheffler, J. Neugebauer, J. Ireta, 2004 .

Impact of interstitial C on phase stability and stacking-fault energy of the CrMnFeCoNi high-entropy alloy

I. Tanaka, Y. Ikeda, F. Körmann, 2019, Physical Review Materials.

Chemically induced local lattice distortions versus structural phase transformations in compositionally complex alloys

Y. Ikeda, Konstantin Gubaev, B. Grabowski, 2021, npj Computational Materials.

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

D. Raabe, B. Grabowski, F. Körmann, 2017 .

Modeling of Phase Equilibria in Ni-H: Bridging the Atomistic with the Continuum Scale

S. Brinckmann, R. Spatschek, J. Neugebauer, 2018 .

Computationally efficient and quantitatively accurate multiscale simulation of solid-solution strengthening by ab initio calculation

D. Raabe, J. Neugebauer, D. Ma, 2015 .

Impact of Water Coadsorption on the Electrode Potential of H-Pt(1 1 1)-Liquid Water Interfaces.

J. Neugebauer, M. Todorova, S. Surendralal, 2021, Physical review letters.

Ab initio based conformational study of the crystalline α-chitin.

J. Neugebauer, M. Friák, L. Lymperakis, 2013, Biopolymers.

Thermodynamic properties of cementite (Fe3C)

Richard Dronskowski, Dejan Djurovic, Fritz Körmann, 2010 .

Phonon Lifetimes throughout the Brillouin Zone at Elevated Temperatures from Experiment and Ab Initio.

B. Grabowski, A. Glensk, J. Neugebauer, 2019, Physical review letters.

First-Principles Approach to Model Electrochemical Reactions: Understanding the Fundamental Mechanisms behind Mg Corrosion.

M. Finnis, J. Neugebauer, M. Todorova, 2018, Physical Review Letters.

Ab initio study of thermodynamic, structural, and elastic properties of Mg-substituted crystalline calcite.

S. Nikolov, D. Raabe, J. Neugebauer, 2010, Acta biomaterialia.

Ab initio up to the melting point: Anharmonicity and vacancies in aluminum

Blazej Grabowski, Jörg Neugebauer, Tilmann Hickel, 2009 .

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

D. Raabe, Fu-chi Wang, J. Neugebauer, 2014 .

Scale bridging between atomistic and mesoscale modelling: applications of amplitude equation descriptions

R. Spatschek, J. Neugebauer, C. Hüter, 2014 .

Modelling of grain boundary dynamics using amplitude equations

U. Prahl, R. Spatschek, B. Svendsen, 2014, 1407.4283.

Anisotropic mechanical behavior of ultrafine eutectic TiFe cast under non-equilibrium conditions

J. Eckert, U. Kühn, T. Gemming, 2011 .

Elasticity of Phases in Fe-Al-Ti Superalloys: Impact of Atomic Order and Anti-Phase Boundaries

N. Pizúrová, J. Neugebauer, A. Slavík, 2019, Crystals.

Ab initio based study of finite-temperature structural, elastic and thermodynamic properties of FeTi

J. Eckert, U. Kühn, J. Neugebauer, 2014 .

Robustness and optimal use of design principles of arthropod exoskeletons studied by ab initio-based multiscale simulations.

S. Nikolov, D. Raabe, J. Neugebauer, 2011, Journal of the mechanical behavior of biomedical materials.

Using ab initio calculations in designing bcc Mg–Li alloys for ultra-lightweight applications

D. Raabe, J. Neugebauer, M. Friák, 2009 .

Atomic structures of twin boundaries in hexagonal close-packed metallic crystals with particular focus on Mg

B. Dutta, J. Neugebauer, Zongrui Pei, 2017, npj Computational Materials.

Rapid theory-guided prototyping of ductile Mg alloys: from binary to multi-component materials

D. Raabe, B. Svendsen, J. Neugebauer, 2015 .

Basal and non-basal dislocation slip in Mg–Y

D. Raabe, J. Neugebauer, M. Friák, 2013 .

The Effect of Disorder on the Concentration‐Dependence of Stacking Fault Energies in Fe1‐xMnx – a First Principles Study

A. Dick, J. Neugebauer, T. Hickel, 2009 .

A theory-guided combinatorial materials design of ductile Mg-based alloys utilizing ab initio and atomistic methods

D. Raabe, B. Svendsen, J. Neugebauer, 2015 .

Perspectives on point defect thermodynamics

M. Finnis, J. Rogal, A. Glensk, 2014 .

Thermomechanical response of NiTi shape-memory nanoprecipitates in TiV alloys

B. Grabowski, J. Neugebauer, W. Ko, 2017 .

Structural stability and thermodynamics of CrN magnetic phases from ab initio calculations and experiment

B. Grabowski, J. Neugebauer, Liangcai Zhou, 2014, 1408.3201.

Ab initio phase stabilities of Ce-based hard magnetic materials and comparison with experimental phase diagrams

F. Körmann, J. Neugebauer, O. Gutfleisch, 2019, Physical Review Materials.

Gallium vacancies and the yellow luminescence in GaN

Jörg Neugebauer, Chris G. Van de Walle, C. Walle, 1996 .

A Combined Experimental and First-Principles Based Assessment of Finite-Temperature Thermodynamic Properties of Intermetallic Al3Sc

Ankit K. Gupta, G. Wilde, B. Dutta, 2021, Materials.

A rare-earth free magnesium alloy with improved intrinsic ductility

D. Raabe, S. Korte-Kerzel, J. Neugebauer, 2017, Scientific Reports.

Trends in the elastic response of binary early transition metal nitrides

J. Neugebauer, D. Holec, P. Mayrhofer, 2011, 1111.2737.

The impact of carbon and oxygen in alpha-titanium: ab initio study of solution enthalpies and grain boundary segregation

A. Lipnitskiĭ, J. Neugebauer, T. Hickel, 2016, Journal of physics. Condensed matter : an Institute of Physics journal.

Strain-induced effects on the electronic structure and N K-edge ELNES of wurtzite AlN and AlxGa1−xN

C. Humphreys, J. Neugebauer, D. Holec, 2011 .

Reconstructions of the AlN(0001) Surface

C. D. Lee, J. Neugebauer, Y. Dong, 2003 .

Growth and Surface Reconstructions of AlN(0001) Films

C. D. Lee, Randall M. Feenstra, J. Neugebauer, 2003 .

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

D. Raabe, B. Grabowski, F. Körmann, 2015 .

Temperature dependence of the stacking-fault Gibbs energy for Al, Cu, and Ni

A. Ruban, R. Reed, B. Grabowski, 2018, Physical Review B.

Doping of AlxGa1−xN alloys

Jörg Neugebauer, Chris G. Van de Walle, Catherine Stampfl, 1999 .

Negatively charged ions on Mg(0001) surfaces: appearance and origin of attractive adsorbate-adsorbate interactions.

C. Freysoldt, J. Neugebauer, Su-Ting Cheng, 2014, Physical review letters.

Deformation‐Induced Martensite: A New Paradigm for Exceptional Steels

Gholamali Ali Nematollahi, D. Raabe, A. Kostka, 2016, Advanced materials.

Thermodynamics of carbon solubility in ferrite and vacancy formation in cementite in strained pearlite

A. Nematollahi, D. Raabe, J. Neugebauer, 2013 .

Structural transformations among austenite, ferrite and cementite in Fe–C alloys: A unified theory based on ab initio simulations

R. Drautz, J. Rogal, J. Neugebauer, 2015 .

Unusual chemisorption geometry of Na on Al(111)

M. Scheffler, D. Adams, J. Neugebauer, 1991 .

Al(111)-(√3 x √3)R30: On-top versus substitutional adsorption for Rb and K

M. Scheffler, J. Neugebauer, P. Scharoch, 2003 .

Alkali-metal adsorption on Al(111) and Al(100)

M. Scheffler, C. Stampfl, J. Neugebauer, 1994 .

Electronic structure of (3 × 3)R30°-Na and -K on Al(111): Comparison of “normal” and substitutional adsorption sites

M. Scheffler, J. Neugebauer, B. Wenzien, 1993 .

From defectant theory to nanoscale transformations in steels

Gholamali Ali Nematollahi, M. Herbig, D. Ponge, 2013 .

100 years public–private partnership in metallurgical and materials science research

D. Raabe, J. Neugebauer, G. Dehm, 2017 .

Multiscale description of carbon-supersaturated ferrite in severely drawn pearlitic wires

Gholamali Ali Nematollahi, D. Raabe, B. Grabowski, 2016 .

Ab initio based determination of thermodynamic properties of cementite including vibronic, magnetic and electronic excitations

A. Dick, F. Körmann, J. Neugebauer, 2011 .

Partitioning of Cr and Si between cementite and ferrite derived from first-principles thermodynamics

B. Grabowski, F. Körmann, J. Neugebauer, 2016 .

Atomic scale configuration of planar defects in the Nb-rich C14 Laves phase NbFe2

J. Neugebauer, T. Hammerschmidt, J. Grin, 2020 .

Invar effects in FeNiCo medium entropy alloys: From an Invar treasure map to alloy design

D. Ponge, D. Raabe, Y. Ikeda, 2019, Intermetallics.

Impact of Chemical Fluctuations on Stacking Fault Energies of CrCoNi and CrMnFeCoNi High Entropy Alloys from First Principles

Yuji Ikeda, Fritz Körmann, Jörg Neugebauer, 2018, Entropy.

Temperature-dependent phonon spectra of magnetic random solid solutions

Atsuto Seko, I. Tanaka, Y. Ikeda, 2017, npj Computational Materials.

Impact of nanodiffusion on the stacking fault energy in high-strength steels

D. Raabe, A. Dick, J. Neugebauer, 2014 .

First-principles investigation of the effect of carbon on the stacking fault energy of Fe–C alloys

A. Dick, J. Neugebauer, T. Hickel, 2011 .

Structure of Bare and Adsorbate-Covered GaN(0001) Surfaces

J. Neugebauer, R. Feenstra, J. Northrup, 2002 .

Ab initio-guided design of twinning-induced plasticity steels

J. Schneider, F. Roters, D. Raabe, 2016 .

pyiron: An integrated development environment for computational materials science

Jörg Neugebauer, Tilmann Hickel, Jan Janssen, 2019, Computational Materials Science.

Temperature dependent magnon-phonon coupling in bcc Fe from theory and experiment.

B. Fultz, B. Dutta, B. Grabowski, 2014, Physical review letters.

Role of spin quantization in determining the thermodynamic properties of magnetic transition metals

A. Dick, F. Körmann, J. Neugebauer, 2011 .

Ab initio study of the structural response to magnetic disorder and van der Waals interactions in FeSe

J. Neugebauer, T. Hickel, I. Eremin, 2021 .

First-principles calculation of the elastic dipole tensor of a point defect: Application to hydrogen in α -zirconium

J. Neugebauer, M. Wenman, A. Sutton, 2016 .

Theoretical evidence for unusual bonding geometry and phase transitions of Na on Al(001)

M. Scheffler, C. Stampfl, J. Neugebauer, 1994 .

Efficient electronic passivation scheme for computing low-symmetry compound semiconductor surfaces in density-functional theory slab calculations

J. Neugebauer, L. Lymperakis, S. Yoo, 2021 .

{110} planar faults in strained bcc metals: Origins and implications of a commonly observed artifact of classical potentials

R. Drautz, J. Neugebauer, T. Hammerschmidt, 2018, Physical Review Materials.

Ab InitioGuided Design of Materials

D. Raabe, J. Neugebauer, M. Friák, 2013 .

Temperature dependence of the Gibbs energy of vacancy formation of fcc Ni

Roger C. Reed, Fritz Körmann, Blazej Grabowski, 2018, Physical Review B.

Calculating free energies of point defects from ab initio

B. Grabowski, J. Neugebauer, T. Hickel, 2018, Computational Materials Science.

Breakdown of the Arrhenius Law in Describing Vacancy Formation Energies

B. Grabowski, A. Glensk, J. Neugebauer, 2014 .

Development and application of a Ni-Ti interatomic potential with high predictive accuracy of the martensitic phase transition

B. Grabowski, J. Neugebauer, W. Ko, 2015 .

Combined ab initio, experimental, and CALPHAD approach for an improved thermodynamic evaluation of the Mg–Si system

B. Hallstedt, B. Grabowski, A. Glensk, 2012 .

Thermodynamic modeling of chromium: strong and weak magnetic coupling

B. Grabowski, F. Körmann, J. Neugebauer, 2013, Journal of physics. Condensed matter : an Institute of Physics journal.

Ab initio study of the anomalous volume-composition dependence

J. Neugebauer, M. Friák, 2010 .

Precipitate-induced nonlinearities of diffusion along grain boundaries in Al-based alloys

Ankit K. Gupta, G. Wilde, J. Neugebauer, 2018, Physical Review Materials.

A comparison of polycrystalline elastic properties computed by analytic homogenization schemes and FEM

D. Raabe, J. Neugebauer, C. Battaile, 2008 .

Anomalous Phonon Lifetime Shortening in Paramagnetic CrN Caused by Spin-Lattice Coupling: A Combined Spin and Ab Initio Molecular Dynamics Study.

B. Grabowski, F. Körmann, A. Glensk, 2018, Physical review letters.

Accurate electronic free energies of the 3 d ,4 d , and 5 d transition metals at high temperatures

Fritz Körmann, Blazej Grabowski, Jörg Neugebauer, 2017 .

Low-temperature features in the heat capacity of unary metals and intermetallics for the example of bulk aluminum and Al3Sc

Ankit K. Gupta, G. Wilde, B. Dutta, 2017, 1701.06999.

Temperature-driven phase transitions from first principles including all relevant excitations: The fcc-to-bcc transition in Ca

Blazej Grabowski, Tilmann Hickel, Per Söderlind, 2011 .

Self-consistent Scale-bridging Approach to Compute the Elasticity of Multi-phase Polycrystalline Materials

D. Raabe, J. Neugebauer, D. Ma, 2013 .

Theory of adsorption and desorption in high electric fields

M. Scheffler, J. Neugebauer, 1993 .

Theory of the adatom-induced reconstruction of the SiC(0001)√3×√3 surface

J. Neugebauer, J. Northrup, 1995 .

Revealing atomic-scale vacancy-solute interaction in nickel

D. Raabe, B. Gault, S. Neumeier, 2021, 2103.01639.

The object-oriented DFT program library S/PHI/nX

A. Dick, Sixten Boeck, Jörg Neugebauer, 2011, Comput. Phys. Commun..

Importance of coordination number and bond length in titanium revealed by electronic structure investigations

B. Grabowski, J. Neugebauer, D. Trinkle, 2015 .

Ab initio modelling of solute segregation energies to a general grain boundary

J. Rottler, B. Grabowski, J. Neugebauer, 2017 .

B2 ordering in body-centered-cubic AlNbTiV refractory high-entropy alloys

A. Shapeev, F. Körmann, J. Neugebauer, 2021, Physical Review Materials.

L21-ordered Fe–Al–Ti alloys

M. Heilmaier, J. Neugebauer, M. Palm, 2010 .

Ab initio study of thermodynamic, electronic, magnetic,structural, and elastic properties of Ni4N allotropes

D. Raabe, J. Neugebauer, D. Ma, 2013 .

Using Ab Initio Calculations in Designing bcc MgLi–X Alloys for Ultra‐Lightweight Applications

D. Raabe, J. Neugebauer, M. Friák, 2010 .

Atomistic deformation behavior of single and twin crystalline Cu nanopillars with preexisting dislocations

A. Nematollahi, J. Jeon, A. Stukowski, 2020, Acta Materialia.

Impact of Co and Fe Doping on the Martensitic Transformation and the Magnetic Properties in Ni‐Mn‐Based Heusler Alloys

Fritz Körmann, Jörg Neugebauer, Tilmann Hickel, 2018 .

Connecting semiconductor defect chemistry with electrochemistry: Impact of the electrolyte on the formation and concentration of point defects in ZnO

J. Neugebauer, M. Todorova, 2015 .

Combined atom probe tomography and density functional theory investigation of the Al off-stoichiometry of k-carbides in an austenitic

M. Herbig, J. Seol, D. Raabe, 2016 .

Design of nanostructured bulk steels

A. Nematollahi, M. Herbig, D. Ponge, 2013 .

Ab Initio Guided Design of bcc Ternary Mg–Li–X (X = Ca, Al, Si, Zn, Cu) Alloys for Ultra‐Lightweight Applications

D. Raabe, J. Neugebauer, M. Friák, 2010 .

Theory of surfaces and interfaces of group III-nitrides

M. Scheffler, J. Neugebauer, J. Northrup, 2000 .

Atomic scale processes of phase transformations in nanocrystalline NiTi shape-memory alloys

J. Jeon, B. Grabowski, J. Neugebauer, 2017 .

From wetting to melting along grain boundaries using phase field and sharp interface methods

I. Steinbach, R. Spatschek, J. Neugebauer, 2014, 1412.2891.

Phase-field modeling of grain-boundary premelting using obstacle potentials.

A. Karma, I. Steinbach, R. Spatschek, 2014, Physical review. E, Statistical, nonlinear, and soft matter physics.

Role of magnetic ordering for the design of quinary TWIP-TRIP high entropy alloys

D. Raabe, Y. Ikeda, B. Dutta, 2020, Physical Review Materials.

Impact of magnetic fluctuations on lattice excitations in fcc nickel

S. Dudarev, F. Körmann, J. Neugebauer, 2016, Journal of physics. Condensed matter : an Institute of Physics journal.

The influence of additions of Al and Si on the lattice stability of fcc and hcp Fe–Mn random alloys

J. Schneider, A. Dick, J. Neugebauer, 2011, Journal of physics. Condensed matter : an Institute of Physics journal.

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

M. Scheffler, P. Rinke, J. Neugebauer, 2008, 0801.0421.

Exciting prospects for solids: Exact‐exchange based functionals meet quasiparticle energy calculations

M. Scheffler, P. Rinke, J. Neugebauer, 2007 .

Phonons in magnetically disordered materials: Magnetic versus phononic time scales

Subhradip Ghosh, B. Dutta, F. Körmann, 2020, Physical Review B.

[O43] Ab initio description of thermodynamic properties in unaries: A progress report

B. Grabowski, F. Körmann, A. Glensk, 2015 .

Ab Initio Determined Phase Diagram of Clean and Solvated Muscovite Mica Surfaces.

J. Neugebauer, M. Todorova, A. Vatti, 2016, Langmuir : the ACS journal of surfaces and colloids.

Bulk electronic structure of metals resolved with scanning tunneling microscopy.

K. Horn, A. Dick, J. Neugebauer, 2006, Physical review letters.

Electronic and structural properties of vacancies on and below the GaP(110) surface

M. Scheffler, J. Neugebauer, A. Kley, 1997, cond-mat/9710294.

Surface structures and growth kinetics of InGaN(0001) grown by molecular beam epitaxy

D. Greve, J. Neugebauer, R. Feenstra, 2000 .

Determination of wurtzite GaN lattice polarity based on surface reconstruction

D. Greve, M. Skowronski, A. Smith, 1998 .

Energy-dependent contrast in atomic-scale spin-polarized scanning tunneling microscopy of Mn3N2 (010): Experiment and First-Principles Theory

A. Dick, A. Smith, J. Neugebauer, 2005, cond-mat/0510147.

Theoretical modeling of growth processes, extended defects, and electronic properties of III‐nitride semiconductor nanostructures

J. Neugebauer, T. Hickel, L. Lymperakis, 2011 .

Gallium adsorption on (0001) GaN surfaces

J. Brault, C. Adelmann, J. Neugebauer, 2003, cond-mat/0304157.

Role of hydrogen in surface reconstructions and growth of GaN

C. Walle, J. Neugebauer, 2002 .

Ab initio analysis of surface structure and adatom kinetics of group-III nitrides

Jörg Neugebauer, J. Neugebauer, 2001 .

SURFACE MORPHOLOGY OF GaN SURFACES DURING MOLECULAR BEAM EPITAXY

David W. Greve, Jörg Neugebauer, C. D. Lee, 2000 .

Surface structures, surfactants and diffusion at cubic and wurtzite GaN

M. Scheffler, C. Walle, J. Neugebauer, 1998 .

Understanding Si adsorption on GaN (0001) surfaces using first-principles calculations.

J. Neugebauer, A. L. Rosa, 2006 .

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

Jörg Neugebauer, Randall M. Feenstra, A. Smith, 2000 .

Wurtzite GaN surface structures studied by scanning tunneling microscopy and reflection high energy electron diffraction

D. Greve, M. Skowronski, A. Smith, 1998 .

GaN(0001) surface structures studied using scanning tunneling microscopy and first-principles total energy calculations

David W. Greve, Marek Skowronski, Jörg Neugebauer, 1999 .

Structure and energetics of nitride surfaces under MOCVD growth conditions

C. Walle, J. Neugebauer, 2003 .

First-principles surface phase diagram for hydrogen on GaN surfaces.

C. Walle, J. Neugebauer, C. G. Van de Walle, 2002, Physical review letters.

THE ADSORPTION OF OXYGEN AT GAN SURFACES

Matthias Scheffler, Jörg Neugebauer, M. Scheffler, 1999 .

Energetics of H and NH_2 on GaN(1010) and implications for the origin of nanopipe defects

R. Felice, J. Neugebauer, J. Northrup, 1997 .

THEORY OF GAN(1010) AND (1120) SURFACES

J. Neugebauer, J. Northrup, John E. Northrup, 1996 .

Hidden surface states at non-polar GaN (101¯0) facets: Intrinsic pinning of nanowires

H. Eisele, J. Neugebauer, B. Grandidier, 2013 .

Strong dipole coupling in nonpolar nitride quantum dots due to Coulomb effects

G. Czycholl, J. Neugebauer, F. Jahnke, 2012 .

Interplay between Coulomb interaction and quantum-confined Stark-effect in polar and nonpolar wurtzite InN/GaN quantum dots

G. Czycholl, J. Neugebauer, F. Jahnke, 2013 .

Polarity inversion of GaN(0001) surfaces induced by Si adsorption

J. Neugebauer, A. L. Rosa, 2006 .

Finite-size correction for slab supercell calculations of materials with spontaneous polarization

L. Weston, J. Neugebauer, D. Wickramaratne, 2021, npj Computational Materials.

Designing shape-memory Heusler alloys from first-principles

M. Wuttig, R. Dronskowski, J. Neugebauer, 2011 .

Understanding the phase transitions of the Ni2MnGa magnetic shape memory system from first principles.

J. Neugebauer, P. Entel, T. Hickel, 2009, Physical review letters.

Deciphering Charge Transfer and Electronic Polarization Effects at Gold Nanocatalysts on Reduced Titania Support

D. Marx, J. Neugebauer, M. Todorova, 2019, The Journal of Physical Chemistry C.

Operando Phonon Studies of the Protonation Mechanism in Highly Active Hydrogen Evolution Reaction Pentlandite Catalysts.

F. Körmann, J. Neugebauer, H. Jeon, 2017, Journal of the American Chemical Society.

Adsorption and incorporation of silicon at GaN(0001) surfaces

J. Neugebauer, R. Feenstra, J. Northrup, 2002 .

Ab initio Prediction of Martensitic and Intermartensitic Phase Boundaries in Ni-Mn-Ga.

Tilmann Hickel, Mehmet Acet, Biswanath Dutta, 2016, Physical review letters.

First-principles calculations for charged defects at surfaces, interfaces, and two-dimensional materials in the presence of electric fields

C. Freysoldt, J. Neugebauer, 2018 .

The Basics of Electronic Structure Theory for Periodic Systems

J. Neugebauer, P. Kratzer, 2019, Front. Chem..

Impact of local magnetism on stacking fault energies: A first-principles investigation for fcc iron

A. Ruban, J. Neugebauer, T. Hickel, 2016 .

Density functional theory in materials science

Jörg Neugebauer, Tilmann Hickel, J. Neugebauer, 2013, Wiley interdisciplinary reviews. Computational molecular science.

Doping of AlGaN alloys

Matthew D. McCluskey, Jörg Neugebauer, N. M. Johnson, 1999 .

Design and discovery of materials guided by theory and computation

Ichiro Terasaki, Gerhard Klimeck, Sergei V. Kalinin, 2015 .

Impact of asymmetric martensite and austenite nucleation and growth behavior on the phase stability and hysteresis of freestanding shape-memory nanoparticles

B. Grabowski, J. Neugebauer, W. Ko, 2018 .

Identification of surface anion antisite defects in (110) surfaces of III–V semiconductors

M. Scheffler, K. Horn, J. Neugebauer, 2001 .

Arsenic impurities in GaN

C. Walle, J. Neugebauer, 2000 .

Phase Stability and Electronic Structure of GaAs 1– x N x Alloys

C. Walle, J. Neugebauer, 1995 .

Band offsets at zincblende-wurtzite GaAs nanowire sidewall surfaces

T. Xu, G. Patriarche, P. Caroff, 2013 .

Macroscopic elastic properties of textured ZrN–AlN polycrystalline aggregates

J. Neugebauer, J. Keckes, D. Holec, 2013, 1310.4344.

Surface energetics, pit formation, and chemical ordering in InGaN alloys

Jörg Neugebauer, L. Romano, J. Neugebauer, 1999 .

Ordering phenomena and formation of nanostructures in InxGa1−xN layers coherently grown on GaN(0001)

C. Freysoldt, J. Neugebauer, Sangheon Lee, 2014 .

Understanding and controlling indium incorporation and surface segregation on InxGa1-xN surfaces: An ab initio approach

A. Duff, J. Neugebauer, L. Lymperakis, 2014 .

Strain-Induced Asymmetric Line Segregation at Faceted Si Grain Boundaries.

Dierk Raabe, Baptiste Gault, Jörg Neugebauer, 2018, Physical review letters.

Chemical trends for acceptor impurities in GaN

C. Walle, J. Neugebauer, 1999 .

Energetics of AlN Epitaxial Wetting Layers on SiC (0001)

R. Felice, J. Neugebauer, J. Northrup, 1996 .

Symmetric versus nonsymmetric structure of the phosphorus vacancy on InP(110).

M. Scheffler, K. Horn, J. Neugebauer, 2000, Physical review letters.

Blocking growth by an electrically active subsurface layer: the effect of Si as an antisurfactant in the growth of GaN.

M. Albrecht, P. Stauss, V. Grillo, 2013, Physical review letters.

Chaperonin-mediated stabilization and ATP-triggered release of semiconductor nanoparticles

C. Walle, M. Yohda, K. Kinbara, 2003, Nature.

Advanced calculations for defects in materials : electronic structure methods

A. Pasquarello, J. Neugebauer, P. Deák, 2011 .

Dielectric Properties of Nanoconfined Water: A Canonical Thermopotentiostat Approach.

C. Freysoldt, J. Neugebauer, M. Todorova, 2020, Physical review letters.

Identification of bulk oxide defects in an electrochemical environment.

J. Neugebauer, M. Todorova, 2015, Faraday discussions.

Combining Experimental and Computational Methods in the Development of Fe3Al-based Materials

Frank Stein, Jörg Neugebauer, Martin Friák, 2009 .

Electrostatic interactions between charged defects in supercells

Jörg Neugebauer, Christoph Freysoldt, Chris G. Van de Walle, 2011 .

Impact of magnetism on the phase stability of rare-earth based hard magnetic materials

J. Neugebauer, T. Hickel, Halil Ibrahim Sözen, 2020 .

Effects on stoichiometry on point defects and impurities in gallium nitride

C. Walle, J. Neugebauer, J. Northrup, 2002 .

A QM/MM approach for low-symmetry defects in metals

Blazej Grabowski, Jörg Neugebauer, Jörg Rottler, 2016 .

Nonlinear elastic effects in group III-Nitrides: From ab initio to finite element calculation

J. Neugebauer, L. Lymperakis, M. Petrov, 2007 .

Construction and performance of fully numerical optimum atomic basis sets

C. Freysoldt, J. Neugebauer, B. Lange, 2011 .

Ab initio calculation of phase boundaries in iron along the bcc-fcc transformation path and magnetism of iron overlayers

J. Neugebauer, M. Friák, O. Kim, 2001 .

A generalized plane-wave formulation of k · p formalism and continuum-elasticity approach to elastic and electronic properties of semiconductor nanostructures

E. O’Reilly, C. Freysoldt, J. Neugebauer, 2014 .

A flexible, plane-wave based multiband $${\mathbf{k}\cdot\mathbf{p}}$$ model

E. O’Reilly, C. Freysoldt, J. Neugebauer, 2012 .

A flexible, plane-wave-based formulation of continuum elasticity and multiband k·p models

E. O’Reilly, C. Freysoldt, J. Neugebauer, 2011, 2011 Numerical Simulation of Optoelectronic Devices.

Tight-Binding Initialization for Generating High-Quality Initial Wave Functions: Application to Defects and Impurities in GaN

C. Walle, J. Neugebauer, 1995 .

Plane-wave implementation of the real-space k.p formalism and continuum elasticity theory

Oliver Marquardt, Sixten Boeck, Jörg Neugebauer, 2010, Comput. Phys. Commun..

HYDROGEN IN SEMICONDUCTORS

Jörg Neugebauer, C. Walle, J. Neugebauer, 2006 .

Exact-exchange calculations of the electronic structure of AlN, GaN and InN

Matthias Scheffler, Sixten Boeck, Jörg Neugebauer, 2005, Comput. Phys. Commun..

Phase diagram of grain boundary facet and line junctions in silicon

Masud Alam, J. Neugebauer, L. Lymperakis, 2020, Physical Review Materials.

The Relation between Shear Banding, Microstructure and Mechanical Properties in Mg and Mg-Y Alloys

D. Raabe, J. Neugebauer, S. Zaefferer, 2011 .

Native and hydrogen-containing point defects in Mg3N2: A density functional theory study

C. Freysoldt, J. Neugebauer, B. Lange, 2010 .

A map for phase-change materials.

M. Salinga, M. Wuttig, B. Grabowski, 2008, Nature materials.

Silicon on GaN(0001) and (0001̄) surfaces

J. Neugebauer, R. Feenstra, J. Northrup, 2001 .

Scanning tunneling microscopy of the GaN(000 < ![IGNORE[$\bar{1}$]]) surface

D. Greve, A. Smith, J. Neugebauer, 1998 .

Selective Solvent-Induced Stabilization of Polar Oxide Surfaces in an Electrochemical Environment.

J. Neugebauer, M. Todorova, S. Yoo, 2018, Physical review letters.

Hydrogen behaviour at twist {110} grain boundaries in α-Fe

J. Neugebauer, T. Hickel, E. McEniry, 2017, Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences.

Excited state interaction in the dopant system in ZnS: Mn electroluminescence devices

R. Mach, J. Neugebauer, G. O. Müller, 1988 .

The dangling-bond defect in amorphous silicon: Statistical random versus kinetically driven defect geometries

C. Freysoldt, J. Neugebauer, G. Pfanner, 2012 .

A Treasure Map for Phase-Change Materials

M. Salinga, M. Wuttig, B. Grabowski, 2009 .

Ab initio study of point defects in NiTi-based alloys

J. Neugebauer, D. Holec, M. Fri'ak, 2013, 1310.4189.

Density functional theory study of the cooperativity of hydrogen bonds in finite and infinite α-helices

M. Scheffler, J. Neugebauer, M. Galván, 2003 .

First-principles free-energy analysis of helix stability: the origin of the low entropy in pi helices.

J. Neugebauer, J. Ireta, L. Ismer, 2008, Journal of Physical Chemistry B.

Advanced data mining in field ion microscopy

Jorg Neugebauer, Baptiste Gault, Dierk Raabe, 2017, Materials Characterization.

Advanced Calculations for Defects in Solids – Electronic Structure Methods

A. Pasquarello, J. Neugebauer, P. Deák, 2011 .

Anharmonic free energy of lattice vibrations in fcc crystals from a mean-field bond

P. Plecháč, M. Luskin, J. Neugebauer, 2020, Physical Review B.

Electron and chemical reservoir corrections for point-defect formation energies

A. Janotti, C. Walle, C. Freysoldt, 2016 .

Extending the concept of defect chemistry from semiconductor physics to electrochemistry

J. Neugebauer, M. Todorova, 2014 .

Ab-initio investigation of lattice distortions in response to van der Waals interactions in FeSe

J. Neugebauer, T. Hickel, I. Eremin, 2020, 2007.04158.

Interstitial solution enthalpies derived from rst-principles: Knowledge Discovery using High-Throughput Databases

W. Schmidt, J. Neugebauer, D. Reuter, 2016 .

Small valence-band offsets at GaN/InGaN heterojunctions

C. Walle, J. Neugebauer, 1997 .

A step from surface fiction towards surface science

M. Scheffler, J. Neugebauer, R. Stumpf, 1993 .

Chemically ordered AlGaN alloys: Spontaneous formation of natural quantum dots

M. Albrecht, L. Kirste, J. Neugebauer, 2005 .

Hydrogen Adsorption on polar ZnO$(0001)$-Zn - extending equilibrium surface phase diagrams to kinetically stabilised structures

J. Neugebauer, M. Valtiner, M. Todorova, 2010 .

Defects and Doping in III-V Nitrides

J. Neugebauer, C. G. Van de Walle, 1997 .

First-principles calculations of the structural and electronic properties of clean GaN (0001) surfaces

J. Neugebauer, A. L. Rosa, 2006 .

Migration mechanisms of a faceted grain boundary

M. Finnis, B. Grabowski, J. Neugebauer, 2018 .

Compositional correlation and anticorrelation in quaternary alloys: competition between bulk thermodynamics and surface kinetics.

M. Albrecht, J. Neugebauer, L. Geelhaar, 2007, Physical Review Letters.

Metal-adlayer-stabilized ZnO(0001) sufaces: Towards a new growth mode for oxides

J. Neugebauer, J. Northrup, 2005 .

7 Scientific Highlight of the Month: " Exciting Prospects for Solids: Exact-exchange Based Functionals Meet Quasiparticle Energy Calculations " Exciting Prospects for Solids: Exact-exchange Based Functionals Meet Quasiparticle Energy Calculations

M. Scheffler, P. Rinke, J. Neugebauer, 2022 .

Role of the mesoscale in migration kinetics of flat grain boundaries

J. Neugebauer, C. Race, J. V. Pezold, 2014 .

Atomistic migration mechanisms of atomically flat, stepped, and kinked grain boundaries

B. Grabowski, J. Neugebauer, C. Race, 2016 .

Surfactants and antisurfactants on group‐III‐nitride surfaces

J. Neugebauer, 2003 .

Discovery of Elusive K4 O6 , a Compound Stabilized by Configurational Entropy of Polarons.

C. Felser, M. Jansen, M. Schmidt, 2018, Angewandte Chemie.

A map for phase-change materials.

M. Salinga, M. Wuttig, B. Grabowski, 2008, Nature materials.

HYDROGEN IN SEMICONDUCTORS

J. Neugebauer, C. G. Van de Walle, 1990 .

Stability, diffusion, and complex formation of beryllium in wurtzite GaN

C. Walle, J. Neugebauer, S. Limpijumnong, 2000 .

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

D. Ponge, D. Raabe, B. Gault, 2018, Advanced materials.

Delft University of Technology Accurate electronic free energies of the 3d,4d, and 5d transition metals at high temperatures

B. Grabowski, F. Körmann, C. Freysoldt, 2017 .

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

S. Nikolov, D. Raabe, J. Neugebauer, 2010, Advanced materials.

Discovery of Elusive K4 O6 , a Compound Stabilized by Configurational Entropy of Polarons.

C. Felser, M. Jansen, M. Schmidt, 2018, Angewandte Chemie.

GaN and related alloys—2001

D. Look, S. Chichibu, J. Neugebauer, 2002 .

Strong affinity of hydrogen for the GaN(000-1) surface: Implications for molecular beam epitaxy and metalorganic chemical vapor deposition

J. Neugebauer, J. Northrup, 2004 .

Interplay between Coulomb interaction and quantum-confined Stark-effect in polar and nonpolar wurtzite InN/GaN quantum dots

G. Czycholl, J. Neugebauer, F. Jahnke, 2013, The European Physical Journal B.

Hydrogen in GaN

C. Walle, W. Götz, J. Neugebauer, 1995 .

Theory of Point Defects and Interfaces

C. Walle, J. Neugebauer, 1996 .

Native defects and impurities in GaN

C. Walle, J. Neugebauer, 1996 .

Atomistic modelling of light-element co-segregation at structural defects in iron

J. Neugebauer, T. Hickel, E. McEniry, 2018 .

Towards ab initio assisted materials design: DFT based thermodynamics up to the melting point

Jörg Neugebauer, B. Grabowski, W. G. Schmidt, 2009 .

ResearchNitride Semiconductor Surface Structures , Surfactants and Diffusion at Cubic and Wurtzite

M. Scheffler, C. Walle, J. Neugebauer, 1999 .

Structural Transitions in the Polyalanine α-Helix under Uniaxial Strain

M. Scheffler, J. Neugebauer, M. Galván, 2005 .