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Publikationen

publications
  1. E. Rauls, R. Gutierrez, J. Elsner, and Th. Frauenheim, ''Stoichiometric and non-stoichiometric (1010) and (1120) surfaces in 2H-SiC: a theoretical study,'' Sol. State Comm., vol. 111, pp. 459-464, (1999).
  2. E. Rauls, T. Lingner, Z. Hajnal, S. Greulich-Weber, T. Frauenheim, and J. Spaeth, ''Metastability of the neutral Silicon Vacancy in 4H-SiC,'' phys. stat. sol. (b), vol. 217/2, R1, 3 pages, (2000).
  3. B. Aradi, A. Gali, P. Deák, E. Rauls, Th. Frauenheim, and N. T. Son, ''Boron centers in 4H-SiC,'' Mater. Sci. Forum, Vols. 353-356, pp. 455-458, 2000. (ECSCRM2000)
  4. E. Rauls, Z. Hajnal, A. Gali, P. Deák, and Th. Frauenheim, ''Intrinsic defect complexes in $ \alpha$ -SiC: the formation of antisite pairs,'' Mat. Sci. Forum, Vols. 353-356, pp. 435-439, 2000. (ECSCRM2000)
  5. E. Rauls, Z. Hajnal, P. Deák, and Th. Frauenheim, ''(1010)- and (1120)-Surfaces in 2H-, 4H- and 6H-SiC,'' in Mat. Sci. Forum Vols. 338-342, pp. 365-368, 2000. (ICSCRM'99)
  6. Th. Lingner, U. Gerstmann, E. Rauls, S. Greulich-Weber, J.-M. Spaeth, H. Overhof, and Th. Frauenheim, ''The structure of the silicon vacancy in 6H-SiC after annealing identified as the carbon vacancy - carbon antisite pair'', Phys. Rev. B 64, 245323, 10 pages, (2001).
  7. E. Rauls, Z. Hajnal, P. Deák, and Th. Frauenheim, ''Theoretical study on the nonpolar surfaces and their oxygen passivation in 4H- and 6H-SiC,'' Phys. Rev. B 64, 245212, 7 pages, (2001).
  8. E. Rauls, T.E.M. Staab, Z. Hajnal, Th. Frauenheim, ''Interstitial based vacancy annealing in 4H-SiC'', Physica B, Vols. 308-310, 645-648, 2001. (ICDS'01)
  9. U. Gerstmann, E. Rauls, H. Overhof, Th. Frauenheim, ''Do we really need configuration interaction theory to understand the negative vacancy in silicon?'', Physica B, Vols. 308-310, p. 497-501, 2001. (ICDS'01)
  10. Th. Lingner, S. Greulich-Weber, J.-M. Spaeth, U. Gerstmann, E. Rauls, H. Overhof, ''The annealing product of the silicon vacancy in 6H-SiC'', Physica B, Vols. 308-310, p. 625-628, 2001. (ICDS'01)
  11. U. Gerstmann, E. Rauls, H. Overhof, Th. Frauenheim, ''Understanding the negative vacancy in silicon without configuration interaction theory'', Phys. Rev. B 65, 195201, 7 pages, (2002).
  12. E. Rauls, A. Gali, P. Deák, and Th. Frauenheim, ''Theoretical study of antisite aggregation in $ \alpha$ -SiC'', Mat. Sci. Forum, Vols. 433-436, 491-495 (2003). (ECSCRM2002)
  13. U. Gerstmann, E. Rauls, Th. Frauenheim, and H. Overhof, ''Nitrogen-vacancy complexes in SiC - final annealing products of the silicon vacancy?'', Mat. Sci. Forum, Vols. 433-436, p. 481-485 (2003). (ECSCRM2002)
  14. U. Gerstmann, E. Rauls, Th. Frauenheim, and H. Overhof, ''Formation and annealing of nitrogen-related complexes in SiC'', Phys. Rev. B, 67, 205202, 9 pages, (2003).
  15. A. Gali, P. Deák, E. Rauls, N. T. Son, I. G. Ivanov, F. H. C. Carlsson, E. Janzén, and W. J. Choyke, ''The correlation between the antisite pair and the D$ _I$ center in SiC'', Phys. Rev. B, 67, 155203, 5 pages, (2003).
  16. E. Rauls, A. Gali, P. Deák, and Th. Frauenheim, ''Theoretical study of vacancy diffusion and vacancy-assisted clustering of antisites in SiC'', Phys. Rev. B, 68, 155208, 9 pages, (2003).
  17. E. Rauls, U. Gerstmann, H. Overhof, and Th. Frauenheim, ''The different behavior of nitrogen and phosphorus as n-type dopants in SiC'', Physica B, Vols. 340-342, p. 184-189 (2003) (Proceedings of ICDS-22).
  18. A. Gali, P. Deak, E. Rauls, N.T. Son, I.G. Ivanov, F.H.C. Carlsson, E. Janzen, and W. J. Choyke, ''Anti-site pair in SiC: a model of the D1 center'', Physica B, Vols. 340-342, p. 175-179, (2003) (Proceedings of ICDS-22).
  19. E. Rauls and Th. Frauenheim, ''Entropy of Point Defects calculated within Periodic Boundary Conditions'', Phys. Rev. B, 69, 155213, 9 pages, (2004).
  20. M.V.B. Pinheiro, E. Rauls, U. Gerstmann, S. Greulich-Weber, and J.-M. Spaeth, ''Silicon vacancy-annealing and the D$ _I$ -luminescence in SiC'', 16 pages, Phys. Rev. B, 70, 245204 (2004).
  21. E. Rauls, M.V.B. Pinheiro, S.-Greulich-Weber, and U. Gerstmann, ''Reassignment of phosphorus related donors in SiC'', 4 pages, Phys. Rev. B, 70, 085202, 6 pages, (2004).
  22. E. Rauls, U. Gerstmann, Th. Frauenheim, ''Influence of the Growth-Surface on the Incorporation of Phosphorus in SiC'', Applied Surface Science 243, 345, 9 pages, (2004).
  23. U. Gerstmann, E. Rauls, and H. Overhof, ''Annealing of vacancy-related defects in semi-insulating SiC'', Phys. Rev. B 70, 201204, 4 pages, (2004).
  24. A. Gali, P. Deak, E. Rauls, P. Ordejon, F.H.C. Carlsson, I. Ivanov, N.T. Son, E. Janzen, and W. J. Choyke, ''A theoretical study on clusters of antisites and carbon interstitials in 4H-SiC'', Mat. Sci. Forum, Proceedings of ICSCRM2003, Vols. 457-460, p. 711-714, (2004).
  25. E. Rauls, U. Gerstmann, M.V.B. Pinheiro, S. Greulich-Weber, J.-M. Spaeth, ''A new model for the D1-luminescence in 6H-SiC'', Mat. Sci. Forum, Vols. 483-485, p. 465-470, (2005) (Proceedings of ECSCRM2004).
  26. U. Gerstmann, E. Rauls, H. Overhof, Th. Frauenheim, ''Ab initio calculation of shallow defects: Results for P-related donors in SiC'', Mat. Sci. Forum, Vols. 483-485, p. 501-507, (2005) (Proceedings of ECSCRM2004).
  27. M.V.B. Pinheiro, E. Rauls, U. Gerstmann, S. Greulich-Weber, J.-M. Spaeth, ''The VcCsi(SicCsi) complex in electron irradiated SiC'', Mat. Sci. Forum, Vols. 483-485, p. 477-481, (2005) (Proceedings of ECSCRM2004).
  28. E. Rauls and B. Hammer, ''The role of the chiral modifier on the enantioselective hydrogenation of methyl pyruvate on Pt(111)'', Catal. Lett. 106, 111, 4 pages, (2006).
  29. S. Weigelt, C. Busse, L. Petersen, E. Rauls, B. Hammer, K. V. Gothelf, F. Besenbacher, and T. R. Linderoth, ''Chiral switching by spontaneous conformational change in adsorbed organic molecules'', Nature Materials5, 112-117, 6 pages, (2006).
  30. L. Hornekaer, Z. Šljivancanin, W. Xu, R. Otero, E. Rauls, I. Stensgaard, E. Laegsgaard, B. Hammer, and F. Besenbacher, ''Metastable structures and recombination pathways for atomic hydrogen on the graphite (0001) surface'', Phys. Rev. Lett. 96, 156104, 4 pages, (2006).
  31. S. Xu, M. Dong, E. Rauls, R. Otero, T.R. Linderoth, F. Besenbacher, ''Co-adsorption of Guanine and Cytosine on Graphite: Ordered Structure Based on GC Pairing'', Nano Letters 6, 1434, 6 pages, (2006).
  32. E. Rauls, ''Anisotropic effect of biaxial strain on phosphorus diffusion in silicon'', Phys. Rev. B 74, 075204, 9 pages, (2006).
  33. L. Hornekaer, E. Rauls, Z. Šljivancanin, W. Xu, R. Otero, I. Stensgaard, E. Laegsgaard, B. Hammer, and F. Besenbacher, ''Clustering of chemisorbed H(D) atoms on the graphite (0001) surface due to preferential sticking'', Phys. Rev. Lett. 97, 4 pages, 186102 (2006).
  34. W. Mamdouh, M. Dong, S. Xu, E. Rauls and F. Besenbacher, ''Supramolecular Nanopatterns Self-assembled By Adenine and Thymine Quartets at the Liquid-Solid Interface'' J. Am. Chem. Soc. 128, 13305, 7 pages, (2006).
  35. H. Huebl, A. R. Stegner, M. Stutzmann, M. S. Brandt, G. Vogg, F. Bensch, E. Rauls, U. Gerstmann, ''Phosphorus donors in highly strained silicon'', Phys. Rev. Lett. 97, 166402, 4 pages (2006).
  36. U. Gerstmann, E. Rauls, S. Sanna, Th. Frauenheim, and H. Overhof, ''Co-doping of Er-doped SiC with oxygen - a promising way towards 1540 nm emission at room temperature?'', Mat. Sci. Forum, Vols. 527-529, p. 655, (2006) (Proceedings of ICSCRM2005).
  37. E. Rauls, U. Gerstmann, S. Greulich-Weber, K. Semmelroth, G. Pensl, and E.E. Haller, ''New aspects in n-type doping of SiC with Phosphorus'', Mat. Sci. Forum, Vols. 527-529, p. 609, (2006) (Proceedings of ICSCRM2005).
  38. M. V. B. Pinheiro, E. Rauls, U. Gerstmann, S. Greulich-Weber, J.-M. Spaeth, and H. Overhof, ''Carbon related split-interstitials in electron-irradiated n-type 6H-SiC'', Mat. Sci. Forum, Vols. 527-529, p. 551, (2006) (Proceedings of ICSCRM2005).
  39. E.N. Kalabukhova, S. N. Lukin, D.V. Savchenko, W.C. Mitchel, S. Greulich-Weber, E. Rauls, and U. Gerstmann, ''Possible role of hydrogen within the so-called X-center in semi-insulating 4H-SiC'', Mat. Sci. Forum, Vols. 527-529, p. 559, (2006) (Proceedings of ICSCRM2005).
  40. W. Xu, M. Dong, H. Gersen, E. Rauls, S. Vazquez-Campos, M. Crego-Calama, D. N. Reinhoudth, I. Stensgaard, E. Laegsgaard, T. R. Linderoth, and F. Besenbacher, ''Cyanuric Acid and Melamine on Au(111): Structure and energetics of hydrogen bonded networks'', Small 3, 5 pages, 854 (2007).
  41. J. Schnadt, E. Rauls, W. Xu, R.T. Vang, J. Knudsen, E. Laegsgaard, Z. Li, B. Hammer, and F. Besenbacher, " Extended one-dimensional supramolecular assembly on a stepped surface", Phys. Rev. Lett. 100, 046103 (2008).
  42. W.G. Schmidt, M. Albrecht, S. Wippermann, S. Blankenburg, E. Rauls, F. Fuchs, C. Roedl, J. Furthmueller, and A. Hermann, ''LiNbO3 ground- and excited-state properties from first-principles calculations'', Phys. Rev. B 77, 035106 (2008).
  43. E. Rauls and L. Hornekaer, ''Catalyzed Routes to Molecular Hydrogen Formation and Hydrogen Addition Reactions on Neutral Polycyclic Aromatic Hydrocarbons Under Interstellar Conditions'', The Astrophysical Journal, 679, 6 pages, 531 (2008).
  44. E. Rauls, S. Blankenburg, and W. G. Schmidt, ''DFT calculations of adenine adsorption on coin metal (110) surfaces'', Surface Science 602, 6 pages, 2170 (2008).
  45. W. Xu, M. Dong, H. Gersen, E. Rauls, S. Vazquez-Campos, M. Crego-Calama, D. N. Reinhoudth, I. Stensgaard, E. Laegsgaard, T. R. Linderoth, and F. Besenbacher, ''Influence of Alkyl Side Chains on Hydrogen-Bonded Molecular Surface Nanostructures'', Small 4, 4 pages, 1620 (2008).
  46. E. Rauls and W.G. Schmidt, ''The influence of the side group aromaticity on the organic molecule adsorption on Cu(110)'', 6 pages, J. Phys. Chem C, 112, 11490 (2008).
  47. E. Rauls, S. Dijkstra, and W.G. Schmidt, ''Atomic structure and energetics of the c-GaN(001) surface'', 4 pages, Phys. Rev. B78, 4 pages, 113302 (2008).
  48. M. Landmann, E. Rauls, and W.G. Schmidt, ''First principles calculations of clean Au(110) surfaces and chemisorption of atomic oxygen'', 9 pages, Phys. Rev. B 79, 045412 (2009).
  49. M. Landmann, E. Rauls, and W.G. Schmidt, ''Chain like Au-O structures on Au(110)-(1xr) surfaces calculated from first principles'', 10 pages, J. Phys. Chem. C 113, 5690 (2009).
  50. Z. Sljivancanin, E. Rauls, L. Hornekaer, W. Xu, F. Besenbacher, and B. Hammer, ''Extended atomic hydrogen dimer configurations on the graphite(0001) surface'', 6 pages, J. Chem. Phys. 131, 084706 (2009).
  51. S. Blankenburg, E. Rauls, and W.G. Schmidt, ''Role of Dihydrogen Bonds for the Stabilization of Self-Assembled Molecular Nanostructures'', 6 pages, J. Phys. Chem. C 113, 12653 (2009).
  52. S. Blankenburg, E. Rauls, and W.G. Schmidt, ''The Physics of highly ordered Molecular Rows'', 4 pages, Phys. Stat. Sol. B xxx, in press (2009).
  53. E. Rauls, S. Blankenburg, and W.G. Schmidt, ''Substrate supported Polymerization calculated from First Principles'', 4 pages, Phys. Rev. Lett. xxx, subm. (2009).
  54. A. Scholle, S. Greulich-Weber, E. Rauls, W.G. Schmidt, and U. Gerstmann, ''Fine Structure of Triplet Centers in Room Temperature Irradiated 6H-SiC'', 4 pages, Physica B xxx, in press (2009).
  55. A. Scholle, S. Greulich-Weber, D.J. As, Ch. Mietze, N.T. Son, U. Gerstmann, S. Sanna, E. Rauls, and W.G. Schmidt, ''Magnetic characterization of conductance electrons in GaN'', 3 pages, Phys. Stat. Sol. B xxx, submitted (Okt. 2009).

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