Publications of Jörg Neugebauer

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Fuchs, M.; Da Silva, J. L. F.; Stampfl, C.; Neugebauer, J.; Scheffler, M.: 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.; Neugebauer, J.; Northrup, J. E.; Lee, C.-D.; Feenstra, R. M.: Adsorption and incorporation of silicon at GaN(0001) surfaces. Applied Physics Letters 80, pp. 2008 - 2010 (2002)

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

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

Chen, H.; Feenstra, R. M.; Northrup, J. E.; Neugebauer, J.; Greve, D. W.: 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)