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Journal Article (247)

  1. 221.
    Journal Article
    Marquardt, O.; Mourad, D.; Schulz, S.; Hickel, T.; Czycholl, G.; Neugebauer, J.: A comparison of atomistic and continuum theoretical approaches to determine electronic properties of GaN/AlN quantum dots. Physical Review B 78, 235302 (2008)
  2. 222.
    Journal Article
    Lencer, D.; Salinga, M.; Grabowski, B.; Hickel, T.; Neugebauer, J.: A map for phase-change materials. Nature Materials 7, pp. 972 - 977 (2008)
  3. 223.
    Journal Article
    Friák, M.; Counts, W. A.; Raabe, D.; Neugebauer, J.: Error-propagation in multiscale approaches to the elasticity of polycrystals. Physica Status Solidi (B) 245, pp. 2636 - 2641 (2008)
  4. 224.
    Journal Article
    Körmann, F.; Dick, A.; Grabowski, B.; Hallstedt, B.; Hickel, T.; Neugebauer, J.: Free energy of bcc iron: Integrated ab initio derivation of vibrational, electronic, and magnetic contributions. Physical Review B 78, 033102 (2008)
  5. 225.
    Journal Article
    Ismer, L.; Ireta, J.; Neugebauer, J.: First principles free energy analysis of helix stability: The origin of the low entropy in pi-helices. Journal of Physical Chemistry B 112, pp. 4109 - 4112 (2008)
  6. 226.
    Journal Article
    Rinke, P.; Winkelnkemper, M.; Qteish, A.; Bimberg, D.; Neugebauer, J.; Scheffler, M.: Consistent set of band parameters for the group-III nitrides AlN, GaN, and InN. Physical Review B 77, 075202 (2008)
  7. 227.
    Journal Article
    Rinke, P.; Qteish, A.; Bimberg, D.; Neugebauer, J.; Scheffler, M.: Exciting prospects for solids: Exact-exchange based functionals meet quasiparticle energy. Physica Status Solidi (B) 245 (5), pp. 929 - 945 (2008)
  8. 228.
    Journal Article
    Counts, W. A.; Friak, M.; Battaile, C. C.; Raabe, D.; Neugebauer, J.: A comparison of polycrystalline elastic constants computed by analytic homogenization schemes and FEM. Physica Status Solidi B 245, pp. 2630 - 2635 (2008)
  9. 229.
    Journal Article
    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)
  10. 230.
    Journal Article
    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), pp. 4475 - 4487 (2007)
  11. 231.
    Journal Article
    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)
  12. 232.
    Journal Article
    Rosa, A. L.; Neugebauer, J.: First-principles calculations of the structural and electronic properties of clean GaN (0001) surfaces. Physical Review B 73 (20), pp. 205346-1 - 205346-13 (2006)
  13. 233.
    Journal Article
    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, pp. 046801-1 - 046801-4 (2006)
  14. 234.
    Journal Article
    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)
  15. 235.
    Journal Article
    Rosa, A. L.; Neugebauer, J.: Polarity inversion of GaN (0001) surfaces induced by Si adsorption. Surface Science 600 (2), pp. 229 - 335 (2006)
  16. 236.
    Journal Article
    Rosa, A. L.; Neugebauer, J.: Understanding Si adsorption on GaN (0001) surfaces using first-principles calculations. Physical Review B 73, 20, p. 205314 (2006)
  17. 237.
    Journal Article
    Van de Walle, C. G.; Neugebauer, J.: Hydrogen in Semiconductors. Annual Review of Materials Research 36, pp. 179 - 198 (2006)
  18. 238.
    Journal Article
    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)
  19. 239.
    Journal Article
    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, pp. 115409-1 - 115409-15 (2006)
  20. 240.
    Journal Article
    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)
 
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