Please note that LibreCat no longer supports Internet Explorer versions 8 or 9 (or earlier).
We recommend upgrading to the latest Internet Explorer, Google Chrome, or Firefox.
28 Publications
2024 | Journal Article | LibreCat-ID: 60581
I. A. Ruiz Alvarado, C. Dreßler, and W. G. Schmidt, “Band alignment at InP/TiO2 interfaces from density-functional theory,” Journal of Physics: Condensed Matter, vol. 37, no. 7, Art. no. 075001, 2024, doi: 10.1088/1361-648x/ad9725.
LibreCat
| DOI
2019 | Journal Article | LibreCat-ID: 13429 | 
A. Bocchini, S. Neufeld, U. Gerstmann, and W. G. Schmidt, “Oxygen and potassium vacancies in KTP calculated from first principles,” Journal of Physics: Condensed Matter, vol. 31, p. 385401, 2019, doi: 10.1088/1361-648x/ab295c.
LibreCat
| DOI
| Download (ext.)
2017 | Journal Article | LibreCat-ID: 13418
S. Sanna and W. G. Schmidt, “LiNbO3 surfaces from a microscopic perspective,” Journal of Physics: Condensed Matter, Art. no. 413001, 2017, doi: 10.1088/1361-648x/aa818d.
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13803
P. Giannozzi et al., “Advanced capabilities for materials modelling with Quantum ESPRESSO,” Journal of Physics: Condensed Matter, vol. 29, no. 46, Art. no. 465901, 2017, doi: 10.1088/1361-648x/aa8f79.
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 7481
A. Riefer et al., “Zn–VI quasiparticle gaps and optical spectra from many-body calculations,” Journal of Physics: Condensed Matter, vol. 29, no. 21, Art. no. 215702, 2017, doi: 10.1088/1361-648x/aa6b2a.
LibreCat
| Files available
| DOI
| WoS
| PubMed | Europe PMC
2015 | Journal Article | LibreCat-ID: 10030
M. Friedrich, A. Riefer, S. Sanna, W. G. Schmidt, and A. Schindlmayr, “Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory,” Journal of Physics: Condensed Matter, vol. 27, no. 38, Art. no. 385402, 2015, doi: 10.1088/0953-8984/27/38/385402.
LibreCat
| Files available
| DOI
| WoS
| PubMed | Europe PMC
2015 | Journal Article | LibreCat-ID: 22946
H. Liu, D. F. Heinze, H. Thanh Duc, S. Schumacher, and T. Meier, “Curvature effects in the band structure of carbon nanotubes including spin–orbit coupling,” Journal of Physics: Condensed Matter, vol. 27, no. 44, Art. no. 445501, 2015, doi: 10.1088/0953-8984/27/44/445501.
LibreCat
| DOI
2015 | Journal Article | LibreCat-ID: 13922
H. Liu, D. F. Heinze, H. Thanh Duc, S. Schumacher, and T. Meier, “Curvature effects in the band structure of carbon nanotubes including spin–orbit coupling,” Journal of Physics: Condensed Matter, vol. 27, no. 44, Art. no. 445501, 2015, doi: 10.1088/0953-8984/27/44/445501.
LibreCat
| DOI
2014 | Journal Article | LibreCat-ID: 13511
M. Landmann, T. Köhler, E. Rauls, T. Frauenheim, and W. G. Schmidt, “The atomic structure of ternary amorphous TixSi1−xO2hybrid oxides,” Journal of Physics: Condensed Matter, vol. 26, Art. no. 253201, 2014, doi: 10.1088/0953-8984/26/25/253201.
LibreCat
| DOI
2013 | Journal Article | LibreCat-ID: 4111
T. Riedl et al., “Elemental distribution, solute solubility and defect free volume in nanocrystalline restricted-equilibrium Cu–Ag alloys,” Journal of Physics: Condensed Matter, vol. 25, no. 11, 2013.
LibreCat
| Files available
| DOI
2012 | Journal Article | LibreCat-ID: 13545
M. Landmann, E. Rauls, and W. G. Schmidt, “The electronic structure and optical response of rutile, anatase and brookite TiO2,” Journal of Physics: Condensed Matter, vol. 24, Art. no. 195503, 2012, doi: 10.1088/0953-8984/24/19/195503.
LibreCat
| DOI
2012 | Journal Article | LibreCat-ID: 18542
C. Friedrich, M. Betzinger, M. Schlipf, S. Blügel, and A. Schindlmayr, “Hybrid functionals and GW approximation in the FLAPW method,” Journal of Physics: Condensed Matter, vol. 24, no. 29, Art. no. 293201, 2012, doi: 10.1088/0953-8984/24/29/293201.
LibreCat
| Files available
| DOI
| WoS
| PubMed | Europe PMC
2011 | Journal Article | LibreCat-ID: 29677
A. Helmstedt et al., “Spin resolved photoelectron spectroscopy of [Mn6IIICrIII]3 +single-molecule magnets and of manganese compounds as reference layers,” Journal of Physics: Condensed Matter, vol. 23, no. 26, Art. no. 266001, 2011, doi: 10.1088/0953-8984/23/26/266001.
LibreCat
| DOI
2009 | Journal Article | LibreCat-ID: 13662
S. Blankenburg and W. G. Schmidt, “Glutamic acid adsorbed on Ag(110): direct and indirect molecular interactions,” Journal of Physics: Condensed Matter, vol. 21, Art. no. 185001, 2009, doi: 10.1088/0953-8984/21/18/185001.
LibreCat
| DOI
2009 | Journal Article | LibreCat-ID: 13802
P. Giannozzi et al., “QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials,” Journal of Physics: Condensed Matter, vol. 21, no. 39, Art. no. 395502, 2009, doi: 10.1088/0953-8984/21/39/395502.
LibreCat
| DOI
2008 | Journal Article | LibreCat-ID: 13672
A. Hermann, P. Schwerdtfeger, and W. G. Schmidt, “Theoretical study of the localization of excess electrons at the surface of ice,” Journal of Physics: Condensed Matter, vol. 20, Art. no. 225003, 2008, doi: 10.1088/0953-8984/20/22/225003.
LibreCat
| DOI