26 Publications

Mark all

[26]
2019 | Journal Article | LibreCat-ID: 10014
Quasiparticle and excitonic effects in the optical response of KNbO3
F. Schmidt, A. Riefer, W.G. Schmidt, A. Schindlmayr, M. Imlau, F. Dobener, N. Mengel, S. Chatterjee, S. Sanna, Physical Review Materials (2019).
LibreCat | DOI
 
[25]
2019 | Journal Article | LibreCat-ID: 10015
Water Splitting Reaction at Polar Lithium Niobate Surfaces
C. Dues, W.G. Schmidt, S. Sanna, ACS Omega (2019) 3850–3859.
LibreCat | DOI
 
[24]
2019 | Journal Article | LibreCat-ID: 13365
Potassium titanyl phosphate (KTP) quasiparticle energies and optical response
S. Neufeld, A. Bocchini, U. Gerstmann, A. Schindlmayr, W.G. Schmidt, Journal of Physics: Materials (2019).
LibreCat | DOI
 
[23]
2018 | Journal Article | LibreCat-ID: 10019
Identifying On-Surface Site-Selective Chemical Conversions by Theory-Aided NEXAFS Spectroscopy: The Case of Free-Base Corroles on Ag(111)
H. Aldahhak, M. Paszkiewicz, E. Rauls, F. Allegretti, S. Tebi, A.C. Papageorgiou, Y.-Q. Zhang, L. Zhang, T. Lin, T. Paintner, R. Koch, W.G. Schmidt, J.V. Barth, W. Schöfberger, S. Müllegger, F. Klappenberger, U. Gerstmann, Chemistry - A European Journal (2018) 6787–6797.
LibreCat | DOI
 
[22]
2018 | Journal Article | LibreCat-ID: 10016
Unraveling the Oxidation and Spin State of Mn–Corrole through X-ray Spectroscopy and Quantum Chemical Analysis
M. Paszkiewicz, T. Biktagirov, H. Aldahhak, F. Allegretti, E. Rauls, W. Schöfberger, W.G. Schmidt, J.V. Barth, U. Gerstmann, F. Klappenberger, The Journal of Physical Chemistry Letters (2018) 6412–6420.
LibreCat | DOI
 
[21]
2018 | Journal Article | LibreCat-ID: 10012 LibreCat | DOI
 
[20]
2018 | Journal Article | LibreCat-ID: 10017
Imaging of 180∘ ferroelectric domain walls in uniaxial ferroelectrics by confocal Raman spectroscopy: Unraveling the contrast mechanism
M. Rüsing, S. Neufeld, J. Brockmeier, C. Eigner, P. Mackwitz, K. Spychala, C. Silberhorn, W.G. Schmidt, G. Berth, A. Zrenner, S. Sanna, Physical Review Materials (2018).
LibreCat | DOI
 
[19]
2018 | Journal Article | LibreCat-ID: 10013
Beyond the molecular movie: Dynamics of bands and bonds during a photoinduced phase transition
C.W. Nicholson, A. Lücke, W.G. Schmidt, M. Puppin, L. Rettig, R. Ernstorfer, M. Wolf, Science (2018) 821–825.
LibreCat | DOI
 
[18]
2018 | Journal Article | LibreCat-ID: 10018
Signatures of transient Wannier-Stark localization in bulk gallium arsenide
C. Schmidt, J. Bühler, A.-C. Heinrich, J. Allerbeck, R. Podzimski, D. Berghoff, T. Meier, W.G. Schmidt, C. Reichl, W. Wegscheider, D. Brida, A. Leitenstorfer, Nature Communications (2018).
LibreCat | DOI
 
[17]
2017 | Journal Article | LibreCat-ID: 10021
Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory
M. Friedrich, W.G. Schmidt, A. Schindlmayr, S. Sanna, Physical Review Materials (2017).
LibreCat | DOI
 
[16]
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
 
[15]
2017 | Journal Article | LibreCat-ID: 10023
Consistent Atomic Geometries and Electronic Structure of Five Phases of Potassium Niobate from Density-Functional Theory
F. Schmidt, M. Landmann, E. Rauls, N. Argiolas, S. Sanna, W.G. Schmidt, A. Schindlmayr, Advances in Materials Science and Engineering (2017) 1–13.
LibreCat | DOI
 
 
[13]
2016 | Journal Article | LibreCat-ID: 10026
Vibrational properties ofLiNb1−xTaxO3mixed crystals
M. Rüsing, S. Sanna, S. Neufeld, G. Berth, W.G. Schmidt, A. Zrenner, H. Yu, Y. Wang, H. Zhang, Physical Review B (2016).
LibreCat | DOI
 
[12]
2016 | Journal Article | LibreCat-ID: 10024
LiNbO3electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects
A. Riefer, M. Friedrich, S. Sanna, U. Gerstmann, A. Schindlmayr, W.G. Schmidt, Physical Review B (2016).
LibreCat | DOI
 
[11]
2015 | Journal Article | LibreCat-ID: 10033
Modeling atomic force microscopy at LiNbO 3 surfaces from first-principles
S. Sanna, C. Dues, W.G. Schmidt, Computational Materials Science (2015) 145–150.
LibreCat | DOI
 
[10]
2015 | Journal Article | LibreCat-ID: 10027
GaNm-plane: Atomic structure, surface bands, and optical response
M. Landmann, E. Rauls, W.G. Schmidt, M.D. Neumann, E. Speiser, N. Esser, Physical Review B (2015).
LibreCat | DOI
 
[9]
2015 | Journal Article | LibreCat-ID: 10030
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 (2015).
LibreCat | DOI
 
[8]
2015 | Journal Article | LibreCat-ID: 10028
Polaronic deformation at theFe2+/3+impurity site inFe:LiNbO3crystals
A. Sanson, A. Zaltron, N. Argiolas, C. Sada, M. Bazzan, W.G. Schmidt, S. Sanna, Physical Review B (2015).
LibreCat | DOI
 
[7]
2015 | Journal Article | LibreCat-ID: 10029
Liquid Crystal (8CB) Molecular Adsorption on Lithium Niobate Z-Cut Surfaces
C. Braun, S. Sanna, W.G. Schmidt, The Journal of Physical Chemistry C (2015) 9342–9346.
LibreCat | DOI
 
[6]
2015 | Journal Article | LibreCat-ID: 10031
Defect complexes in congruentLiNbO3and their optical signatures
Y. Li, W.G. Schmidt, S. Sanna, Physical Review B (2015).
LibreCat | DOI
 
[5]
2015 | Journal Article | LibreCat-ID: 10025
LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles
M. Friedrich, A. Schindlmayr, W.G. Schmidt, S. Sanna, Physica Status Solidi (B) (2015) 683–689.
LibreCat | DOI
 
[4]
2015 | Journal Article | LibreCat-ID: 10032
Raman scattering efficiency inLiTaO3andLiNbO3crystals
S. Sanna, S. Neufeld, M. Rüsing, G. Berth, A. Zrenner, W.G. Schmidt, Physical Review B (2015).
LibreCat | DOI
 
[3]
2014 | Journal Article | LibreCat-ID: 10034
IntrinsicLiNbO3point defects from hybrid density functional calculations
Y. Li, W.G. Schmidt, S. Sanna, Physical Review B (2014).
LibreCat | DOI
 
[2]
2014 | Journal Article | LibreCat-ID: 10035
Modeling intrinsic defects in LiNbO3 within the Slater-Janak transition state model
Y. Li, S. Sanna, W.G. Schmidt, The Journal of Chemical Physics (2014).
LibreCat | DOI
 
[1]
2014 | Journal Article | LibreCat-ID: 10036
Modeling LiNbO3 Surfaces at Ambient Conditions
R. Hölscher, W.G. Schmidt, S. Sanna, The Journal of Physical Chemistry C (2014) 10213–10220.
LibreCat | DOI
 

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26 Publications

Mark all

[26]
2019 | Journal Article | LibreCat-ID: 10014
Quasiparticle and excitonic effects in the optical response of KNbO3
F. Schmidt, A. Riefer, W.G. Schmidt, A. Schindlmayr, M. Imlau, F. Dobener, N. Mengel, S. Chatterjee, S. Sanna, Physical Review Materials (2019).
LibreCat | DOI
 
[25]
2019 | Journal Article | LibreCat-ID: 10015
Water Splitting Reaction at Polar Lithium Niobate Surfaces
C. Dues, W.G. Schmidt, S. Sanna, ACS Omega (2019) 3850–3859.
LibreCat | DOI
 
[24]
2019 | Journal Article | LibreCat-ID: 13365
Potassium titanyl phosphate (KTP) quasiparticle energies and optical response
S. Neufeld, A. Bocchini, U. Gerstmann, A. Schindlmayr, W.G. Schmidt, Journal of Physics: Materials (2019).
LibreCat | DOI
 
[23]
2018 | Journal Article | LibreCat-ID: 10019
Identifying On-Surface Site-Selective Chemical Conversions by Theory-Aided NEXAFS Spectroscopy: The Case of Free-Base Corroles on Ag(111)
H. Aldahhak, M. Paszkiewicz, E. Rauls, F. Allegretti, S. Tebi, A.C. Papageorgiou, Y.-Q. Zhang, L. Zhang, T. Lin, T. Paintner, R. Koch, W.G. Schmidt, J.V. Barth, W. Schöfberger, S. Müllegger, F. Klappenberger, U. Gerstmann, Chemistry - A European Journal (2018) 6787–6797.
LibreCat | DOI
 
[22]
2018 | Journal Article | LibreCat-ID: 10016
Unraveling the Oxidation and Spin State of Mn–Corrole through X-ray Spectroscopy and Quantum Chemical Analysis
M. Paszkiewicz, T. Biktagirov, H. Aldahhak, F. Allegretti, E. Rauls, W. Schöfberger, W.G. Schmidt, J.V. Barth, U. Gerstmann, F. Klappenberger, The Journal of Physical Chemistry Letters (2018) 6412–6420.
LibreCat | DOI
 
[21]
2018 | Journal Article | LibreCat-ID: 10012 LibreCat | DOI
 
[20]
2018 | Journal Article | LibreCat-ID: 10017
Imaging of 180∘ ferroelectric domain walls in uniaxial ferroelectrics by confocal Raman spectroscopy: Unraveling the contrast mechanism
M. Rüsing, S. Neufeld, J. Brockmeier, C. Eigner, P. Mackwitz, K. Spychala, C. Silberhorn, W.G. Schmidt, G. Berth, A. Zrenner, S. Sanna, Physical Review Materials (2018).
LibreCat | DOI
 
[19]
2018 | Journal Article | LibreCat-ID: 10013
Beyond the molecular movie: Dynamics of bands and bonds during a photoinduced phase transition
C.W. Nicholson, A. Lücke, W.G. Schmidt, M. Puppin, L. Rettig, R. Ernstorfer, M. Wolf, Science (2018) 821–825.
LibreCat | DOI
 
[18]
2018 | Journal Article | LibreCat-ID: 10018
Signatures of transient Wannier-Stark localization in bulk gallium arsenide
C. Schmidt, J. Bühler, A.-C. Heinrich, J. Allerbeck, R. Podzimski, D. Berghoff, T. Meier, W.G. Schmidt, C. Reichl, W. Wegscheider, D. Brida, A. Leitenstorfer, Nature Communications (2018).
LibreCat | DOI
 
[17]
2017 | Journal Article | LibreCat-ID: 10021
Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory
M. Friedrich, W.G. Schmidt, A. Schindlmayr, S. Sanna, Physical Review Materials (2017).
LibreCat | DOI
 
[16]
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
 
[15]
2017 | Journal Article | LibreCat-ID: 10023
Consistent Atomic Geometries and Electronic Structure of Five Phases of Potassium Niobate from Density-Functional Theory
F. Schmidt, M. Landmann, E. Rauls, N. Argiolas, S. Sanna, W.G. Schmidt, A. Schindlmayr, Advances in Materials Science and Engineering (2017) 1–13.
LibreCat | DOI
 
 
[13]
2016 | Journal Article | LibreCat-ID: 10026
Vibrational properties ofLiNb1−xTaxO3mixed crystals
M. Rüsing, S. Sanna, S. Neufeld, G. Berth, W.G. Schmidt, A. Zrenner, H. Yu, Y. Wang, H. Zhang, Physical Review B (2016).
LibreCat | DOI
 
[12]
2016 | Journal Article | LibreCat-ID: 10024
LiNbO3electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects
A. Riefer, M. Friedrich, S. Sanna, U. Gerstmann, A. Schindlmayr, W.G. Schmidt, Physical Review B (2016).
LibreCat | DOI
 
[11]
2015 | Journal Article | LibreCat-ID: 10033
Modeling atomic force microscopy at LiNbO 3 surfaces from first-principles
S. Sanna, C. Dues, W.G. Schmidt, Computational Materials Science (2015) 145–150.
LibreCat | DOI
 
[10]
2015 | Journal Article | LibreCat-ID: 10027
GaNm-plane: Atomic structure, surface bands, and optical response
M. Landmann, E. Rauls, W.G. Schmidt, M.D. Neumann, E. Speiser, N. Esser, Physical Review B (2015).
LibreCat | DOI
 
[9]
2015 | Journal Article | LibreCat-ID: 10030
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 (2015).
LibreCat | DOI
 
[8]
2015 | Journal Article | LibreCat-ID: 10028
Polaronic deformation at theFe2+/3+impurity site inFe:LiNbO3crystals
A. Sanson, A. Zaltron, N. Argiolas, C. Sada, M. Bazzan, W.G. Schmidt, S. Sanna, Physical Review B (2015).
LibreCat | DOI
 
[7]
2015 | Journal Article | LibreCat-ID: 10029
Liquid Crystal (8CB) Molecular Adsorption on Lithium Niobate Z-Cut Surfaces
C. Braun, S. Sanna, W.G. Schmidt, The Journal of Physical Chemistry C (2015) 9342–9346.
LibreCat | DOI
 
[6]
2015 | Journal Article | LibreCat-ID: 10031
Defect complexes in congruentLiNbO3and their optical signatures
Y. Li, W.G. Schmidt, S. Sanna, Physical Review B (2015).
LibreCat | DOI
 
[5]
2015 | Journal Article | LibreCat-ID: 10025
LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles
M. Friedrich, A. Schindlmayr, W.G. Schmidt, S. Sanna, Physica Status Solidi (B) (2015) 683–689.
LibreCat | DOI
 
[4]
2015 | Journal Article | LibreCat-ID: 10032
Raman scattering efficiency inLiTaO3andLiNbO3crystals
S. Sanna, S. Neufeld, M. Rüsing, G. Berth, A. Zrenner, W.G. Schmidt, Physical Review B (2015).
LibreCat | DOI
 
[3]
2014 | Journal Article | LibreCat-ID: 10034
IntrinsicLiNbO3point defects from hybrid density functional calculations
Y. Li, W.G. Schmidt, S. Sanna, Physical Review B (2014).
LibreCat | DOI
 
[2]
2014 | Journal Article | LibreCat-ID: 10035
Modeling intrinsic defects in LiNbO3 within the Slater-Janak transition state model
Y. Li, S. Sanna, W.G. Schmidt, The Journal of Chemical Physics (2014).
LibreCat | DOI
 
[1]
2014 | Journal Article | LibreCat-ID: 10036
Modeling LiNbO3 Surfaces at Ambient Conditions
R. Hölscher, W.G. Schmidt, S. Sanna, The Journal of Physical Chemistry C (2014) 10213–10220.
LibreCat | DOI
 

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