Zeitschriftenartikel (403)

381.
Zeitschriftenartikel
Albrecht, M.; Abu-Farsakh, H.; Remmele, T.; Geelhaar, L.; Riechert, H.; Neugebauer, J.: Compositional Correlation and Anticorrelation in Quaternary Alloys: Competition Between Bulk Thermodynamics and Surface Kinetics. Physical Review Letters 99 (20), 206103 (2007)
382.
Zeitschriftenartikel
Sob, M.; Friák, M.; Wang, L. G.; Kuriplach, J.: The role of ab initio electronic structure calculations in contemporary materials science - part 2. Journal of Functional Materials 1 (11), S. 408 - 418 (2007)
383.
Zeitschriftenartikel
Sob, M.; Friák, M.; Wang, L. G.; Kuriplach, J.: The role of ab initio electronic structure calculations in contemporary materials science - part 1. Journal of Functional Materials 1 (10), S. 363 - 367 (2007)
384.
Zeitschriftenartikel
Raabe, D.; Sander, B.; Friák, M.; Ma, D.; Neugebauer, J.: Theory-guided bottom-up design of β-titanium alloys as biomaterials based on first principles calculations: Theory and experiments. Acta Materialia 55 (13), S. 4475 - 4487 (2007)
385.
Zeitschriftenartikel
Grabowski, B.; Hickel, T.; Neugebauer, J.: Ab initio study of the thermodynamic properties of nonmagnetic elementary fcc metals: Exchange-correlation-related error bars and chemical trends. Physical Review B 76 (2), 024309 (2007)
386.
Zeitschriftenartikel
Soon, A.; Wong, L.; Lee, M.; Todorova, M.; Delley, B.; Stampfl, C.: Nitrogen adsorption and thin surface nitrides on Cu(111) from first-principles. Surface Science 601, S. 4775 - 4785 (2007)
387.
Zeitschriftenartikel
Rosa, A. L.; Neugebauer, J.: First-principles calculations of the structural and electronic properties of clean GaN (0001) surfaces. Physical Review B 73 (20), S. 205346-1 - 205346-13 (2006)
388.
Zeitschriftenartikel
Hickel, T.; Nolting, W.: A self-consistent projection-operator approach to the Kondo-lattice model. Physica B-Condensed Matter 378-80, S. 706 - 707 (2006)
389.
Zeitschriftenartikel
Pascual, J. I.; Dick, A.; Hansmann, M.; Rust, H.-P.; Neugebauer, J.; Horn, K.: Bulk Electronic Structure of Metals Resolved with Scanning Tunneling Microscopy. Physical Review Letters 96, S. 046801-1 - 046801-4 (2006)
390.
Zeitschriftenartikel
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)
391.
Zeitschriftenartikel
Rosa, A. L.; Neugebauer, J.: Polarity inversion of GaN (0001) surfaces induced by Si adsorption. Surface Science 600 (2), S. 229 - 335 (2006)
392.
Zeitschriftenartikel
Rosa, A. L.; Neugebauer, J.: Understanding Si adsorption on GaN (0001) surfaces using first-principles calculations. Physical Review B 73, 20, S. 205314 (2006)
393.
Zeitschriftenartikel
Van de Walle, C. G.; Neugebauer, J.: Hydrogen in Semiconductors. Annual Review of Materials Research 36, S. 179 - 198 (2006)
394.
Zeitschriftenartikel
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, S. 1583 - 1587 (2006)
395.
Zeitschriftenartikel
Yang, R.; Yang, H.; Smith, A. R.; Dick, A.; Neugebauer, J.: Energy-dependent contrast in atomic-scale spin-polarized scanning tunneling microscopy of Mn3N2 (010): Experiment and First-Principles Theory. Physical Review B 74, S. 115409-1 - 115409-15 (2006)
396.
Zeitschriftenartikel
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, S. 126 - 160 (2005)
397.
Zeitschriftenartikel
Albrecht, M.; Lymperakis, L.; Neugebauer, J.; Northrup, J. E.; Kirste, L.; Leroux, M.; Grzegory, I.; Porowski, S.; Strunk, H. P.: Chemically ordered AlGaN alloys: Spontaneous formation of natural quantum dots. Physical Review B 71 (3), 035314 (2005)
398.
Zeitschriftenartikel
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, S. 17241 - 17244 (2005)
399.
Zeitschriftenartikel
Ismer, L.; Ireta, J.; Boeck, S.; Neugebauer, J.: Phonon-spectra and thermodynamic properties of the infinite polyalanine alpha-helix: A DFT-based harmonic vibrational analysis. Physical Review E 71, 031911 (2005)
400.
Zeitschriftenartikel
Northrup, J. E.; Neugebauer, J.: Metal-adlayer-stabilized ZnO(0001) sufaces: Towards a new growth mode for oxides. Applied Physics Letters 87, 141914 (2005)
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