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347 Publications


2005 | Journal Article | LibreCat-ID: 13846
P. H. Hahn, W. G. Schmidt, and F. Bechstedt, “Molecular electronic excitations calculated from a solid-state approach: Methodology and numerics,” Physical Review B, vol. 72, no. 24, 2005.
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2004 | Journal Article | LibreCat-ID: 13710
A. Ohtake, P. Kocán, K. Seino, W. G. Schmidt, and N. Koguchi, “Ga-Rich Limit of Surface Reconstructions on GaAs(001): Atomic Structure of the(4×6)Phase,” Physical Review Letters, vol. 93, p. 266101, 2004.
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2004 | Journal Article | LibreCat-ID: 13711
K. Seino and W. G. Schmidt, “H2O on Si(001): surface optical anisotropy from first-principles calculations,” Surface Science, vol. 571, no. 157, pp. 157–160, 2004.
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2004 | Journal Article | LibreCat-ID: 13712
W. G. Schmidt et al., “Oxidation- and organic-molecule-induced changes of the Si surface optical anisotropy:ab initiopredictions,” Journal of Physics: Condensed Matter, vol. 16, pp. S4323–S4334, 2004.
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2004 | Journal Article | LibreCat-ID: 13713
M. Palummo et al., “The Bethe–Salpeter equation: a first-principles approach for calculating surface optical spectra,” Journal of Physics: Condensed Matter, vol. 16, pp. S4313–S4322, 2004.
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2004 | Journal Article | LibreCat-ID: 13715
M. Preuss, W. G. Schmidt, K. Seino, and F. Bechstedt, “Methylchloride adsorbed on Si(001): an ab initio study,” Applied Surface Science, vol. 234, pp. 155–161, 2004.
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2004 | Journal Article | LibreCat-ID: 13716
K. Fleischer et al., “Atomic indium nanowires on Si(111): the (4 × 1)–(8 × 2) phase transition studied with reflectance anisotropy spectroscopy,” Applied Surface Science, vol. 234, pp. 302–306, 2004.
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2004 | Journal Article | LibreCat-ID: 13717
K. Seino, W. G. Schmidt, and F. Bechstedt, “Energetics of Si(001) Surfaces Exposed to Electric Fields and Charge Injection,” Physical Review Letters, vol. 93, no. 3, 2004.
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2004 | Journal Article | LibreCat-ID: 13718
M. Preuss, W. G. Schmidt, and F. Bechstedt, “Methyl Chloride Adsorption on Si(001)−Electronic Structure,” The Journal of Physical Chemistry B, vol. 108, pp. 7809–7813, 2004.
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2004 | Journal Article | LibreCat-ID: 13719
K. Seino, W. G. Schmidt, and F. Bechstedt, “Organic modification of surface electronic properties: A first-principles study of uracil on Si(001),” Physical Review B, vol. 69, p. 245309, 2004.
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2004 | Journal Article | LibreCat-ID: 13720
W. G. Schmidt et al., “Calculation of surface optical properties: from qualitative understanding to quantitative predictions,” Thin Solid Films, vol. 455–456, pp. 764–771, 2004.
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2004 | Journal Article | LibreCat-ID: 13721
K. Seino and W. G. Schmidt, “Reflectance anisotropy of uracil covered Si(001) surfaces: Ab initio predictions,” Surface Science, vol. 548, pp. 183–186, 2004.
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2004 | Journal Article | LibreCat-ID: 13722
M. Preuss, W. G. Schmidt, K. Seino, J. Furthmüller, and F. Bechstedt, “Ground- and excited-state properties of DNA base molecules from plane-wave calculations using ultrasoft pseudopotentials,” Journal of Computational Chemistry, vol. 25, no. 1, pp. 112–122, 2004.
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2003 | Journal Article | LibreCat-ID: 13723
F. Bechstedt, R. Del Sole, S. Glutsch, P. H. Hahn, O. Pulci, and W. G. Schmidt, “Many-body and overlayer effects on surface optical properties,” physica status solidi (b), vol. 240, no. 3, pp. 469–479, 2003.
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2003 | Journal Article | LibreCat-ID: 13724
M. Pristovsek et al., “Gallium-rich reconstructions on GaAs(001),” physica status solidi (b), vol. 240, no. 1, pp. 91–98, 2003.
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2003 | Journal Article | LibreCat-ID: 13725
W. Lu, W. G. Schmidt, and J. Bernholc, “Cycloaddition reaction versus dimer cleavage at theSi(001):C5H8interface,” Physical Review B, vol. 68, p. 115327, 2003.
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2003 | Journal Article | LibreCat-ID: 13726
C. Castillo, B. S. Mendoza, W. G. Schmidt, P. H. Hahn, and F. Bechstedt, “Layer-by-layer analysis of surface reflectance anisotropy in semiconductors,” Physical Review B, vol. 68, p. 041310(R), 2003.
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2003 | Journal Article | LibreCat-ID: 13727
S. Wang, W. Lu, W. G. Schmidt, and J. Bernholc, “Nanowire-induced optical anisotropy of the Si(111)-In surface,” Physical Review B, vol. 68, p. 035329, 2003.
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2003 | Journal Article | LibreCat-ID: 13728
P. H. Hahn, W. G. Schmidt, F. Bechstedt, O. Pulci, and R. Del Sole, “P-richGaP(001)(2×1)/(2×2)surface:  A hydrogen-adsorbate structure determined from first-principles calculations,” Physical Review B, vol. 68, p. 033311, 2003.
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2003 | Journal Article | LibreCat-ID: 13729
W. G. Schmidt and K. Seino, “Pyrrole (C4H4NH) and Polypyrrole Functionalized  Silicon Surfaces Calculated from First Principles,” Surface Review and Letters, vol. 10, no. 2–3, pp. 221–226, 2003.
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2003 | Journal Article | LibreCat-ID: 13730
P. H. Hahn and W. G. Schmidt, “Surface Ordering of P-rich InP(001): Hydrogen Stabilization vs Electron Correlation,” Surface Review and Letters, vol. 10, no. 2–3, pp. 163–167, 2003.
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2003 | Journal Article | LibreCat-ID: 13732
K. Seino, W. G. Schmidt, M. Preuss, and F. Bechstedt, “Uracil Adsorbed on Si(001):  Structure and Energetics,” The Journal of Physical Chemistry B, vol. 107, pp. 5031–5035, 2003.
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2003 | Journal Article | LibreCat-ID: 13733
W. G. Schmidt et al., “InP(001)-(2×1) Surface: A Hydrogen Stabilized Structure,” Physical Review Letters, vol. 90, no. 12, p. 126101, 2003.
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2003 | Journal Article | LibreCat-ID: 13734
W. G. Schmidt, S. Glutsch, P. H. Hahn, and F. Bechstedt, “EfficientO(N2)method to solve the Bethe-Salpeter equation,” Physical Review B, vol. 67, p. 085307, 2003.
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2003 | Journal Article | LibreCat-ID: 13735
K. Seino, W. G. Schmidt, J. Furthmüller, and F. Bechstedt, “Chemisorption of pyrrole and polypyrrole on Si(001),” Physical Review B, vol. 66, p. 235323, 2003.
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2002 | Journal Article | LibreCat-ID: 13736
W. G. Schmidt, F. Bechstedt, W. Lu, and J. Bernholc, “Interplay of surface reconstruction and surface electric fields in the optical anisotropy of GaAs(001),” Physical Review B, vol. 66, p. 0855334, 2002.
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2002 | Journal Article | LibreCat-ID: 13737
K. Seino, W. G. Schmidt, F. Bechstedt, and J. Bernholc, “Structure and energetics of Ga-rich GaAs() surfaces,” Surface Science, vol. 507–510, pp. 406–410, 2002.
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2002 | Journal Article | LibreCat-ID: 13738
W. G. Schmidt, F. Bechstedt, and J. Bernholc, “GaAs(001) surface reconstructions: geometries, chemical bonding and optical properties,” Applied Surface Science, vol. 190, pp. 264–268, 2002.
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2002 | Journal Article | LibreCat-ID: 13739
W. G. Schmidt, “III-V compound semiconductor (001) surfaces,” Applied Physics A: Materials Science & Processing, vol. 75, pp. 89–99, 2002.
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2002 | Journal Article | LibreCat-ID: 13740
P. H. Hahn, W. G. Schmidt, and F. Bechstedt, “Bulk Excitonic Effects in Surface Optical Spectra,” Physical Review Letters, vol. 88, no. 1, 2002.
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2002 | Journal Article | LibreCat-ID: 13741
W. G. Schmidt et al., “GaAs(001): Surface Structure and Optical Properties,” physica status solidi (a), vol. 188, no. 4, pp. 1401–1409, 2002.
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2002 | Journal Article | LibreCat-ID: 13742
F. Bechstedt, W. G. Schmidt, and P. H. Hahn, “Towards a Complete Many-Body Description: Optical Response of Real Surfaces,” physica status solidi (a), vol. 188, no. 4, pp. 1383–1392, 2002.
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2002 | Journal Article | LibreCat-ID: 13745
G. Onida et al., “Theory for Modeling the Optical Properties of Surfaces,” physica status solidi (a), vol. 188, no. 4, pp. 1233–1242, 2002.
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2002 | Journal Article | LibreCat-ID: 13749
D. Paget, Y. Garreau, M. Sauvage, P. Chiaradia, R. Pinchaux, and W. G. Schmidt, “X-ray diffraction analysis of the gallium-rich surface of GaAs(001),” Physical Review B, vol. 64, p. 161305(R), 2002.
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2002 | Journal Article | LibreCat-ID: 13750
O. Pulci et al., “First-principles study of InP and GaP(001) surfaces,” Computational Materials Science, pp. 32–37, 2002.
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2002 | Journal Article | LibreCat-ID: 13752
K. Hingerl, R. . Balderas-Navarro, A. Bonanni, P. Tichopadek, and W. Schmidt, “On the origin of resonance features in reflectance difference data of silicon,” Applied Surface Science, vol. 175–176, pp. 769–776, 2002.
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2002 | Journal Article | LibreCat-ID: 13754
W. G. Schmidt, F. Bechstedt, and J. Bernholc, “Terrace and step contributions to the optical anisotropy of Si(001) surfaces,” Physical Review B, vol. 63, p. 045322, 2002.
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2002 | Journal Article | LibreCat-ID: 13755
W. Lu, W. G. Schmidt, E. L. Briggs, and J. Bernholc, “Optical Anisotropy of theSiC(001)-(3×2)Surface: Evidence for the Two-Adlayer Asymmetric-Dimer Model,” Physical Review Letters, vol. 85, no. 20, pp. 4381–4384, 2002.
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2001 | Journal Article | LibreCat-ID: 13751
N. Esser et al., “Atomic structure and optical anisotropy of III–V(001) surfaces,” Journal of Vacuum Science & Technology B: Microelectronics and Nanometer Structures, vol. 19, no. 5, 2001.
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2001 | Journal Article | LibreCat-ID: 13753
O. Pulci, W. G. Schmidt, and F. Bechstedt, “Structure and Energetics of P-rich GaP(001) Surfaces,” physica status solidi (a), vol. 184, no. 1, pp. 105–110, 2001.
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2001 | Journal Article | LibreCat-ID: 13847
K. Hingerl, R. . Balderas-Navarro, A. Bonanni, P. Tichopadek, and W. G. Schmidt, “On the origin of resonance features in reflectance difference data of silicon,” Applied Surface Science, vol. 175–176, pp. 769–776, 2001.
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2001 | Journal Article | LibreCat-ID: 13849
W. G. Schmidt, F. Bechstedt, and J. Bernholc, “Terrace and step contributions to the optical anisotropy of Si(001) surfaces,” Physical Review B, vol. 63, 2001.
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2000 | Journal Article | LibreCat-ID: 13756
O. Pulci, K. Lüdge, W. G. Schmidt, and F. Bechstedt, “First-principles study of (2×1) and (2×2) phosphorus-rich InP(001) surfaces,” Surface Science, vol. 464, pp. 272–282, 2000.
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2000 | Journal Article | LibreCat-ID: 13757
W. G. Schmidt, J. Bernholc, and F. Bechstedt, “(001) Surfaces of GaP and InP: structural motifs, electronic states and optical signatures,” Applied Surface Science, vol. 166, pp. 179–184, 2000.
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2000 | Journal Article | LibreCat-ID: 13758
A. M. Frisch et al., “Angle Resolved Photoemission Spectroscopy of the InP(001) surface,” Applied Surface Science, vol. 166, pp. 224–230, 2000.
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2000 | Journal Article | LibreCat-ID: 13759
W. G. Schmidt, S. Mirbt, and F. Bechstedt, “Surface phase diagram of (2×4) and (4×2) reconstructions of GaAs(001),” Physical Review B, vol. 62, no. 12, pp. 8087–8091, 2000.
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2000 | Journal Article | LibreCat-ID: 13760
W. G. Schmidt et al., “Understanding reflectance anisotropy: Surface-state signatures and bulk-related features in the optical spectrum ofInP(001)(2×4),” Physical Review B, vol. 61, pp. R16335–R16338, 2000.
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2000 | Journal Article | LibreCat-ID: 13761
W. G. Schmidt, F. Bechstedt, and J. Bernholc, “Understanding reflectance anisotropy: Surface-state signatures and bulk-related features,” Journal of Vacuum Science & Technology B: Microelectronics and Nanometer Structures, vol. 18, no. 4, 2000.
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2000 | Journal Article | LibreCat-ID: 13762
W. G. Schmidt and J. Bernholc, “Step-induced optical anisotropy of Si(111):H surfaces,” Physical Review B, vol. 61, no. 11, pp. 7604–7608, 2000.
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2000 | Book Chapter | LibreCat-ID: 13763
J. Bernholc et al., “Large-Scale Applications of Real-Space Multigrid Methods to Surfaces, Nanotubes and Quantum Transport,” in Computer Simulation of Materials at Atomic Level, vol. 1, physica status solidi (b), 2000, pp. 685–701.
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