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23 Publications
2019 | Journal Article | LibreCat-ID: 13429 | 
Oxygen and potassium vacancies in KTP calculated from first principles
A. Bocchini, S. Neufeld, U. Gerstmann, W.G. Schmidt, Journal of Physics: Condensed Matter 31 (2019) 385401.
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A. Bocchini, S. Neufeld, U. Gerstmann, W.G. Schmidt, Journal of Physics: Condensed Matter 31 (2019) 385401.
2017 | Journal Article | LibreCat-ID: 13418
LiNbO3 surfaces from a microscopic perspective
S. Sanna, W.G. Schmidt, Journal of Physics: Condensed Matter (2017).
LibreCat
| DOI
S. Sanna, W.G. Schmidt, Journal of Physics: Condensed Matter (2017).
2017 | Journal Article | LibreCat-ID: 13803
Advanced capabilities for materials modelling with Quantum ESPRESSO
P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. Buongiorno Nardelli, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, N. Colonna, I. Carnimeo, A. Dal Corso, S. de Gironcoli, P. Delugas, R.A. DiStasio, A. Ferretti, A. Floris, G. Fratesi, G. Fugallo, R. Gebauer, U. Gerstmann, F. Giustino, T. Gorni, J. Jia, M. Kawamura, H.-Y. Ko, A. Kokalj, E. Küçükbenli, M. Lazzeri, M. Marsili, N. Marzari, F. Mauri, N.L. Nguyen, H.-V. Nguyen, A. Otero-de-la-Roza, L. Paulatto, S. Poncé, D. Rocca, R. Sabatini, B. Santra, M. Schlipf, A.P. Seitsonen, A. Smogunov, I. Timrov, T. Thonhauser, P. Umari, N. Vast, X. Wu, S. Baroni, Journal of Physics: Condensed Matter 29 (2017).
LibreCat
| DOI
P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. Buongiorno Nardelli, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, N. Colonna, I. Carnimeo, A. Dal Corso, S. de Gironcoli, P. Delugas, R.A. DiStasio, A. Ferretti, A. Floris, G. Fratesi, G. Fugallo, R. Gebauer, U. Gerstmann, F. Giustino, T. Gorni, J. Jia, M. Kawamura, H.-Y. Ko, A. Kokalj, E. Küçükbenli, M. Lazzeri, M. Marsili, N. Marzari, F. Mauri, N.L. Nguyen, H.-V. Nguyen, A. Otero-de-la-Roza, L. Paulatto, S. Poncé, D. Rocca, R. Sabatini, B. Santra, M. Schlipf, A.P. Seitsonen, A. Smogunov, I. Timrov, T. Thonhauser, P. Umari, N. Vast, X. Wu, S. Baroni, Journal of Physics: Condensed Matter 29 (2017).
2015 | Journal Article | LibreCat-ID: 13922
Curvature effects in the band structure of carbon nanotubes including spin–orbit coupling
H. Liu, D.F. Heinze, H. Thanh Duc, S. Schumacher, T. Meier, Journal of Physics: Condensed Matter 27 (2015).
LibreCat
| DOI
H. Liu, D.F. Heinze, H. Thanh Duc, S. Schumacher, T. Meier, Journal of Physics: Condensed Matter 27 (2015).
2015 | Journal Article | LibreCat-ID: 22946
Curvature effects in the band structure of carbon nanotubes including spin–orbit coupling
H. Liu, D.F. Heinze, H. Thanh Duc, S. Schumacher, T. Meier, Journal of Physics: Condensed Matter 27 (2015).
LibreCat
| DOI
H. Liu, D.F. Heinze, H. Thanh Duc, S. Schumacher, T. Meier, Journal of Physics: Condensed Matter 27 (2015).
2014 | Journal Article | LibreCat-ID: 13511
The atomic structure of ternary amorphous TixSi1−xO2hybrid oxides
M. Landmann, T. Köhler, E. Rauls, T. Frauenheim, W.G. Schmidt, Journal of Physics: Condensed Matter 26 (2014).
LibreCat
| DOI
M. Landmann, T. Köhler, E. Rauls, T. Frauenheim, W.G. Schmidt, Journal of Physics: Condensed Matter 26 (2014).
2013 | Journal Article | LibreCat-ID: 7260
The effect of (NH4)2Sxpassivation on the (311)A GaAs surface and its use in AlGaAs/GaAs heterostructure devices
D.J. Carrad, A.M. Burke, P.J. Reece, R.W. Lyttleton, D.E.J. Waddington, A. Rai, D. Reuter, A.D. Wieck, A.P. Micolich, Journal of Physics: Condensed Matter 25 (2013).
LibreCat
| DOI
D.J. Carrad, A.M. Burke, P.J. Reece, R.W. Lyttleton, D.E.J. Waddington, A. Rai, D. Reuter, A.D. Wieck, A.P. Micolich, Journal of Physics: Condensed Matter 25 (2013).
2013 | Journal Article | LibreCat-ID: 4111
Elemental distribution, solute solubility and defect free volume in nanocrystalline restricted-equilibrium Cu–Ag alloys
T. Riedl, A. Kirchner, K. Eymann, A. Shariq, R. Schlesiger, G. Schmitz, M. Ruhnow, B. Kieback, Journal of Physics: Condensed Matter 25 (2013).
LibreCat
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| DOI
T. Riedl, A. Kirchner, K. Eymann, A. Shariq, R. Schlesiger, G. Schmitz, M. Ruhnow, B. Kieback, Journal of Physics: Condensed Matter 25 (2013).
2012 | Journal Article | LibreCat-ID: 7325
Photoluminescence lineshape features of carbon δ-doped GaAs heterostructures
J. Schuster, T.Y. Kim, E. Batke, D. Reuter, A.D. Wieck, Journal of Physics: Condensed Matter 24 (2012).
LibreCat
| DOI
J. Schuster, T.Y. Kim, E. Batke, D. Reuter, A.D. Wieck, Journal of Physics: Condensed Matter 24 (2012).
2012 | Journal Article | LibreCat-ID: 13545
The electronic structure and optical response of rutile, anatase and brookite TiO2
M. Landmann, E. Rauls, W.G. Schmidt, Journal of Physics: Condensed Matter 24 (2012).
LibreCat
| DOI
M. Landmann, E. Rauls, W.G. Schmidt, Journal of Physics: Condensed Matter 24 (2012).
2011 | Journal Article | LibreCat-ID: 29677
Spin resolved photoelectron spectroscopy of [Mn6IIICrIII]3 +single-molecule magnets and of manganese compounds as reference layers
A. Helmstedt, N. Müller, A. Gryzia, N. Dohmeier, A. Brechling, M. Sacher, U. Heinzmann, V. Hoeke, E. Krickemeyer, T. Glaser, S. Bouvron, M. Fonin, M. Neumann, Journal of Physics: Condensed Matter 23 (2011).
LibreCat
| DOI
A. Helmstedt, N. Müller, A. Gryzia, N. Dohmeier, A. Brechling, M. Sacher, U. Heinzmann, V. Hoeke, E. Krickemeyer, T. Glaser, S. Bouvron, M. Fonin, M. Neumann, Journal of Physics: Condensed Matter 23 (2011).
2009 | Journal Article | LibreCat-ID: 13662
Glutamic acid adsorbed on Ag(110): direct and indirect molecular interactions
S. Blankenburg, W.G. Schmidt, Journal of Physics: Condensed Matter 21 (2009).
LibreCat
| DOI
S. Blankenburg, W.G. Schmidt, Journal of Physics: Condensed Matter 21 (2009).
2009 | Journal Article | LibreCat-ID: 13802
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G.L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A.P. Seitsonen, A. Smogunov, P. Umari, R.M. Wentzcovitch, Journal of Physics: Condensed Matter 21 (2009).
LibreCat
| DOI
P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G.L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A.P. Seitsonen, A. Smogunov, P. Umari, R.M. Wentzcovitch, Journal of Physics: Condensed Matter 21 (2009).
2008 | Journal Article | LibreCat-ID: 4557
Coherent optoelectronics with single quantum dots
A. Zrenner, P. Ester, S. Michaelis de Vasconcellos, M.C. Hübner, L. Lackmann, S. Stufler, M. Bichler, Journal of Physics: Condensed Matter 20 (2008).
LibreCat
| DOI
A. Zrenner, P. Ester, S. Michaelis de Vasconcellos, M.C. Hübner, L. Lackmann, S. Stufler, M. Bichler, Journal of Physics: Condensed Matter 20 (2008).
2008 | Journal Article | LibreCat-ID: 8616
Theoretical and experimental investigations of Coulomb blockade in coupled quantum dot systems
F.J. Kaiser, S. Kohler, P. Hänggi, M. Malecha, J. Ebbecke, A. Wixforth, H.W. Schumacher, B. Kästner, D. Reuter, A.D. Wieck, Journal of Physics: Condensed Matter (2008).
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F.J. Kaiser, S. Kohler, P. Hänggi, M. Malecha, J. Ebbecke, A. Wixforth, H.W. Schumacher, B. Kästner, D. Reuter, A.D. Wieck, Journal of Physics: Condensed Matter (2008).
2008 | Journal Article | LibreCat-ID: 13672
Theoretical study of the localization of excess electrons at the surface of ice
A. Hermann, P. Schwerdtfeger, W.G. Schmidt, Journal of Physics: Condensed Matter 20 (2008).
LibreCat
| DOI
A. Hermann, P. Schwerdtfeger, W.G. Schmidt, Journal of Physics: Condensed Matter 20 (2008).
2007 | Journal Article | LibreCat-ID: 8629
Charge and spin dynamics in a two-dimensional electron gas
A. Pugžlys, P.J. Rizo, K. Ivanin, A. Slachter, D. Reuter, A.D. Wieck, C.H. van der Wal, P.H.M. van Loosdrecht, Journal of Physics: Condensed Matter (2007).
LibreCat
| DOI
A. Pugžlys, P.J. Rizo, K. Ivanin, A. Slachter, D. Reuter, A.D. Wieck, C.H. van der Wal, P.H.M. van Loosdrecht, Journal of Physics: Condensed Matter (2007).
2005 | Journal Article | LibreCat-ID: 23498
Femtosecond time-resolved five-wave mixing at silicon surfaces
T. Meier, M. Reichelt, S.W. Koch, U. Höfer, Journal of Physics: Condensed Matter 17 (2005) S221–S244.
LibreCat
| DOI
T. Meier, M. Reichelt, S.W. Koch, U. Höfer, Journal of Physics: Condensed Matter 17 (2005) S221–S244.
2005 | Journal Article | LibreCat-ID: 23499
Femtosecond time-resolved five-wave mixing at silicon surfaces
T. Meier, M. Reichelt, S.W. Koch, U. Höfer, Journal of Physics: Condensed Matter 17 (2005) S221–S244.
LibreCat
| DOI
T. Meier, M. Reichelt, S.W. Koch, U. Höfer, Journal of Physics: Condensed Matter 17 (2005) S221–S244.
2004 | Journal Article | LibreCat-ID: 13712
Oxidation- and organic-molecule-induced changes of the Si surface optical anisotropy:ab initiopredictions
W.G. Schmidt, F. Fuchs, A. Hermann, K. Seino, F. Bechstedt, R. Paßmann, M. Wahl, M. Gensch, K. Hinrichs, N. Esser, S. Wang, W. Lu, J. Bernholc, Journal of Physics: Condensed Matter 16 (2004) S4323–S4334.
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W.G. Schmidt, F. Fuchs, A. Hermann, K. Seino, F. Bechstedt, R. Paßmann, M. Wahl, M. Gensch, K. Hinrichs, N. Esser, S. Wang, W. Lu, J. Bernholc, Journal of Physics: Condensed Matter 16 (2004) S4323–S4334.