Publications of Jörg Neugebauer

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).
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).
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).
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).
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).
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).
2003
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
2001
Journal Article
P. Ebert, P. Quadbeck, K. Urban, B. Henninger, K. Horn, G. Schwarz, J. Neugebauer and M. Scheffler: Identification of surface anion antisite defects in (110) surfaces of III-V semiconductors. Applied Physics Letters 79 (18), 2877–2879 (2001).
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