Fritz Haber Institute of the Max Planck Society

Publications of Jörg Neugebauer

All genres

Journal Article (65)

2017

Journal Article

I. Zegkinoglou, A. Zendegani, I. Sinev, S. Kunze, H. Mistry, H.S. Jeon, J. Zhao, M.Y. Hu, E.E. Alp, S. Piontek, M. Smialkowski, U.- P. Apfel, F. Körmann, J. Neugebauer, T. Hickel and B. Roldan Cuenya: Operando Phonon Studies of the Protonation Mechanism in Highly Active Hydrogen Evolution Reaction Pentlandite Catalysts. Journal of the American Chemical Society 139 (41), 14360–14363 (2017).

MPG.PuRe

2005

Journal Article

J. Ireta, J. Neugebauer, M. Scheffler, A. Rojo and M. Galván: Structural transitions in the polyalanine α-Helix under uniaxial strain. Journal of the American Chemical Society 127 (49), 17241–17244 (2005).

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Journal Article

L. Ismer, J. Ireta, S. Boeck and J. Neugebauer: Phonon spectra and thermodynamic properties of the infinite polyalanine α helix: A density-functional-theory-based harmonic vibrational analysis. Physical Review E 71, 031911–1-031911–5 (2005).

MPG.PuRe

publisher-version

Journal Article

P. Rinke, A. Qteish, J. Neugebauer, C. Freysoldt and M. Scheffler: Combining GW calculations with exact-exchange density-functional theory: an analysis of valence-band photoemission for compound semiconductors. New Journal of Physics 7, 126–1-126–35 (2005).

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publisher-version

2004

Journal Article

J. Ireta, J. Neugebauer and M. Scheffler: On the accuracy of DFT for describing hydrogen bonds: Dependence on the bond directionality. The Journal of Physical Chemistry A 108 (26), 5692–5698 (2004).

MPG.PuRe

Journal Article

A.R. Smith, R. Yang, H. Yang, W.R.L. Lambrecht, A. Dick and J. Neugebauer: Aspects of spin-polarized scanning tunneling microscopy at the atomic scale: experiment, theory, and simulation. Surface Science 561 (2-3), 154–170 (2004).

MPG.PuRe

2003

Journal Article

C. Adelmann, J. Brault, G. Mula, B. Daudin, L. Lymperakis and J. Neugebauer: Gallium adsorption on (0001) GaN surfaces. Physical Review B 67, 165419–1-165419–9 (2003).

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publisher-version

Journal Article

J. Ireta, J. Neugebauer, M. Scheffler, A. Rojo and M. Galván: Density functional theory study of the cooperativity of hydrogen bonds in finite and infinite α-helices. The Journal of Physical Chemistry B 107 (6), 1432–1437 (2003).

MPG.PuRe

Journal Article

C.D. Lee, R.M. Feenstra, J.E. Northrup, L. Lymperakis and J. Neugebauer: Morphology and surface reconstructions of GaN(1100) surfaces. Applied Physics Letters 82 (11), 1793–1795 (2003).

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Journal Article

L. Mandreoli, J. Neugebauer, R. Kunert and E. Schöll: Adatom density kinetic Monte Carlo: A hybrid approach to perform epitaxial growth simulations. Physical Review B 68, 155429–1-155429–9 (2003).

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publisher-version

Journal Article

J. Neugebauer, T.K. Zywietz, M. Scheffler, J.E. Northrup, H. Chen and R.M. Feenstra: Adatom kinetics on and below the surface: The existence of a new diffusion channel. Physical Review Letters 90 (5), 056101–1-056101–4 (2003).

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publisher-version

Journal Article

P. Scharoch, J. Neugebauer and M. Scheffler: Al(111)-(√3 x √3)R30: On-top versus substitutional adsorption for Rb and K. Physical Review B 68, 035403–1-035403–5 (2003).

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publisher-version

Journal Article

C.G. Van de Walle and J. Neugebauer: Universal alignment of hydrogen levels in semiconductors, insulators, and solutions. Nature 423 (6940), 626–628 (2003).

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Journal Article

C.G. Van de Walle and J. Neugebauer: Structure and energetics of nitride surfaces under MOCVD growth conditions. Journal of Crystal Growth 248, 8–13 (2003).

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2002

Journal Article

R.M. Feenstra, J.E. Northrup and J. Neugebauer: Review of structure of bare and adsorbate-covered GaN(0001) surfaces. MRS Internet Journal of Nitride Semiconductor Research 7, e3 (2002).

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Journal Article

M. Fuchs, J.L.F. Da Silva, C. Stampfl, J. Neugebauer and M. Scheffler: Cohesive properties of group-III nitrides: A comparative study of all-electron and pseudopotential calculations using the generalized gradient approximation. Physical Review B 65 (24), 245212 (2002).

MPG.PuRe

Journal Article

A.L. Rosa, J. Neugebauer, J.E. Northrup, C.-D. Lee and R.M. Feenstra: Adsorption and incorporation of silicon at GaN(0001) surfaces. Applied Physics Letters 80, 2008–2010 (2002).

MPG.PuRe

Journal Article

C.G. Van de Walle and J. Neugebauer: Role of hydrogen in surface reconstructions and growth of GaN. Journal of Vacuum Science and Technology B 20, 1640–1646 (2002).

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Journal Article

C.G. Van de Walle and J. Neugebauer: First-principles surface phase diagram for hydrogen on GaN surfaces. Physical Review Letters 88, 066103–1-066103–4 (2002).

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publisher-version

2001

Journal Article

H. Chen, R.M. Feenstra, J.E. Northrup, J. Neugebauer and D.W. Greve: Indium incorporation and surface segregation during InGaN growth by molecular beam epitaxy: experiment and theory. MRS Internet Journal of Nitride Semiconductor Research 6 (11), e11 (2001).

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