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22 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 (2019).
LibreCat | DOI
 

2017 | Journal Article | LibreCat-ID: 7481
Zn–VI quasiparticle gaps and optical spectra from many-body calculations
A. Riefer, N. Weber, J. Mund, D.R. Yakovlev, M. Bayer, A. Schindlmayr, C. Meier, W.G. Schmidt, Journal of Physics: Condensed Matter 29 (2017).
LibreCat | DOI
 

2017 | Journal Article | LibreCat-ID: 10022
Zn–VI quasiparticle gaps and optical spectra from many-body calculations
A. Riefer, N. Weber, J. Mund, D.R. Yakovlev, M. Bayer, A. Schindlmayr, C. Meier, W.G. Schmidt, Journal of Physics: Condensed Matter (2017).
LibreCat | DOI
 

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
 

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
 

2015 | Journal Article | LibreCat-ID: 13817
Phonon dispersion and zero-point renormalization of LiNbO3from density-functional perturbation theory
M. Friedrich, A. Riefer, S. Sanna, W.G. Schmidt, A. Schindlmayr, Journal of Physics: Condensed Matter 27 (2015).
LibreCat | DOI
 

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
 

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
 

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
 

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 | Files available | DOI
 

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