Rinke, P.; Qteish, A.; Winkelnkemper, M.; Bimberg, D.; Neugebauer, J.; Scheffler, M.: Band gap and band parameters of InN and GaN from quasiparticle energy calculations based on exact-exchange density-functional theory. Applied Physics Letters 89 (16), 161919 (2006)
Rosa, A. L.; Neugebauer, J.: Understanding Si adsorption on GaN (0001) surfaces using first-principles calculations. Physical Review B 73, 20, p. 205314 (2006)
Wahn, M.; Neugebauer, J.: Generalized Wannier functions: An efficient way to construct ab-initio tight-binding parameters for group-III nitrides. Physica Status Solidi B: Basic Research 243, 7, pp. 1583 - 1587 (2006)
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 seminconductors. New Journal of Physics 7, pp. 126 - 160 (2005)
Ireta, J.; Neugebauer, J.; Scheffler, M.; Rojo, A.; Galvan, M.: Structural transitions in the polyalanine a-Helix under uniaxial strain. Journal of the American Chemical Society 127, 49, pp. 17241 - 17244 (2005)
Northrup, J. E.; Neugebauer, J.: Metal-adlayer-stabilized ZnO(0001) sufaces: Towards a new growth mode for oxides. Applied Physics Letters 87, 141914 (2005)
Qteish, A.; Al-Sharif, A. I.; Fuchs, M.; Scheffler, M.; Boeck, S.; Neugebauer, J.: Role of semicore states in the electronic structure of group-III nitrides: An exact-exchange study. Physical Review B 72, 155317 (2005)
Qteish, A.; Al-Sharif, A. I.; Fuchs, M.; Scheffler, M.; Boeck, S.; Neugebauer, J.: Exact-exchange calculations of the electronic structure of AlN, GaN and InN. Computer Physics Communications 169, p. 28 (2005)
Smith, A. R.; Yang, R.; Yang, H. Q.; Dick, A.; Neugebauer, J.; Lambrecht, W. R. L.: Recent Advances in Atomic-Scale Spin-Polarized Scanning. Microscopy Research and Technology 66, pp. 72 - 84 (2005)
Alkauskas, A.; Deak, P.; Neugebauer, J.; Pasquarello, A.; van de Walle, C. G. (Eds.): Advanced Calculations for Defects in Materials: Electronic Structure Methods. WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim, Germany (2011), 384 pp.
Hildebrandt, S.; Lymperakis, L.; Neugebauer, J.; Stutzmann, M. (Eds.): Proceedings of the 6th International Conference of Nitride Semiconductors. Wiley-VCH - physica status solidi, Weinheim, Germany (2006), 203 pp.
Friák, M.; Raabe, D.; Neugebauer, J.: Ab Initio Guided Design of Materials. In: Structural Materials and Processes in Transportation, pp. 481 - 495 (Eds. Lehmhus, D.; Busse, M.; Herrmann, A. S.; Kayvantash, K.). Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, Germany (2013)
Scientists of the Max-Planck-Institut für Eisenforschung pioneer new machine learning model for corrosion-resistant alloy design. Their results are now published in the journal Science Advances
New product development in the steel industry nowadays requires faster development of the new alloys with increased complexity. Moreover, for these complex new steel grades, it is more challenging to control their properties during the process chain. This leads to more experimental testing, more plant trials and also higher rejections due to…
Electron channelling contrast imaging (ECCI) is a powerful technique for observation of extended crystal lattice defects (e.g. dislocations, stacking faults) with almost transmission electron microscopy (TEM) like appearance but on bulk samples in the scanning electron microscope (SEM).
Water electrolysis has the potential to become the major technology for the production of the high amount of green hydrogen that is necessary for its widespread application in a decarbonized economy. The bottleneck of this electrochemical reaction is the anodic partial reaction, the oxygen evolution reaction (OER), which is sluggish and hence…