Publications of Jörg Neugebauer

Zegkinoglou, I., 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).

Ireta, J., 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).

Ismer, L., 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).

Rinke, P., 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).

Ireta, J., 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).

Smith, A.R., 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).

Adelmann, C., 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).

Ireta, J., 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).

Lee, C.D., 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).

Mandreoli, L., 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).

Neugebauer, J., 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).

Scharoch, P., 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).

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

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

Feenstra, R.M., 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).

Fuchs, M., 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).

Rosa, A.L., 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).

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

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

Chen, H., 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).