Project Area B

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).
Modeling LiNbO3 Surfaces at Ambient Conditions
R. Hölscher, W.G. Schmidt, S. Sanna, The Journal of Physical Chemistry C (2014) 10213–10220.
IntrinsicLiNbO3point defects from hybrid density functional calculations
Y. Li, W.G. Schmidt, S. Sanna, Physical Review B 89 (2014).
Temperature dependent LiNbO3(0001): Surface reconstruction and surface charge
S. Sanna, R. Hölscher, W.G. Schmidt, Applied Surface Science (2014) 70–78.
Electric field effect on optical harmonic generation at the exciton resonances in GaAs
D. Brunne, M. Lafrentz, V.V. Pavlov, R.V. Pisarev, A.V. Rodina, D.R. Yakovlev, M. Bayer, Physical Review B 92 (2015).
Novel mechanisms of optical harmonic generation on excitons in semiconductors
D.R. Yakovlev, W. Warkentin, D. Brunne, J. Mund, V.V. Pavlov, A.V. Rodina, R.V. Pisarev, M. Bayer, in: M. Bertolotti, J.W. Haus, A.M. Zheltikov (Eds.), Nonlinear Optics and Applications IX, SPIE, 2015.
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).
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.
Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory
M. Friedrich, A. Riefer, S. Sanna, W.G. Schmidt, A. Schindlmayr, Journal of Physics: Condensed Matter 27 (2015).
Defect complexes in congruentLiNbO3and their optical signatures
Y. Li, W.G. Schmidt, S. Sanna, Physical Review B (2015).
Modeling atomic force microscopy at LiNbO 3 surfaces from first-principles
S. Sanna, C. Dues, W.G. Schmidt, Computational Materials Science (2015) 145–150.
Modeling atomic force microscopy at LiNbO 3 surfaces from first-principles
S. Sanna, C. Dues, W.G. Schmidt, Computational Materials Science 103 (2015) 145–150.
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 91 (2015).
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 91 (2015).
Raman scattering efficiency in LiTaO3 and LiNbO3 crystals
S. Sanna, S. Neufeld, M. Rüsing, G. Berth, A. Zrenner, W.G. Schmidt, Physical Review B 91 (2015).
Fabrication of fully undercut ZnO-based photonic crystal membranes with 3D optical confinement
S.P. Hoffmann, M. Albert, C. Meier, Superlattices and Microstructures 97 (2016) 397–408.
Thermochromic modulation of surface plasmon polaritons in vanadium dioxide nanocomposites
T. Jostmeier, M. Mangold, J. Zimmer, H. Karl, H.J. Krenner, C. Ruppert, M. Betz, Optics Express 24 (2016).
LiNbO3 electronic 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 93 (2016).
LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles
M. Friedrich, A. Schindlmayr, W.G. Schmidt, S. Sanna, Physica Status Solidi B 253 (2016) 683–689.
Identification of ferroelectric domain structure sensitive phonon modes in potassium titanyl phosphate: A fundamental study
M. Rüsing, C. Eigner, P. Mackwitz, G. Berth, C. Silberhorn, A. Zrenner, Journal of Applied Physics 119 (2016).
Periodic domain inversion in x-cut single-crystal lithium niobate thin film
P. Mackwitz, M. Rüsing, G. Berth, A. Widhalm, K. Müller, A. Zrenner, Applied Physics Letters 108 (2016).
Joint Raman spectroscopy and HRXRD investigation of cubic gallium nitride layers grown on 3C-SiC
M. Rüsing, T. Wecker, G. Berth, D.J. As, A. Zrenner, Physica Status Solidi (b) 253 (2016) 778–782.
Vibrational properties of LiNb1−xTaxO3 mixed crystals
M. Rüsing, S. Sanna, S. Neufeld, G. Berth, W.G. Schmidt, A. Zrenner, H. Yu, Y. Wang, H. Zhang, Physical Review B (2016).
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).
Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory
M. Friedrich, W.G. Schmidt, A. Schindlmayr, S. Sanna, Physical Review Materials 1 (2017).
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 1 (2017).
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 (2017).
Time-resolved photon echoes from donor-bound excitons in ZnO epitaxial layers
S.V. Poltavtsev, A.N. Kosarev, I.A. Akimov, D.R. Yakovlev, S. Sadofev, J. Puls, S.P. Hoffmann, M. Albert, C. Meier, T. Meier, M. Bayer, Physical Review B 96 (2017).
Impact of carbon-ion implantation on the nonlinear optical susceptibility of LiNbO3
K.J. Spychala, G. Berth, A. Widhalm, M. Rüsing, L. Wang, S. Sanna, A. Zrenner, OPTICS EXPRESS (2017) 21444--21453.
Tailored UV Emission by Nonlinear IR Excitation from ZnO Photonic Crystal Nanocavities
S.P. Hoffmann, M. Albert, N. Weber, D. Sievers, J. Förstner, T. Zentgraf, C. Meier, ACS Photonics 5 (2018) 1933–1942.
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.
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.
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.
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 9 (2018).
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 9 (2018).
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 2 (2018).
Zinc oxide based dielectric nanoantennas for efficient nonlinear frequency conversion
C. Golla, N. Weber, C. Meier, Journal of Applied Physics 125 (2019).
Strong nonlinear optical response from ZnO by coupled and lattice-matched nanoantennas
M. Protte, N. Weber, C. Golla, T. Zentgraf, C. Meier, Journal of Applied Physics 125 (2019).
High-precision determination of silicon nanocrystals: optical spectroscopy versus electron microscopy
R. Köthemann, N. Weber, J.K.N. Lindner, C. Meier, Semiconductor Science and Technology 34 (2019).
Spatially asymmetric transients of propagating exciton-polariton modes in a planar CdZnTe/CdMgTe guiding structure
J. Vondran, F. Spitzer, M. Bayer, I.A. Akimov, A. Trautmann, M. Reichelt, C. Meier, N. Weber, T. Meier, R. André, H. Mariette, Physical Review B 100 (2019) 155308.
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 3 (2019).
Excited-state band mapping and momentum-resolved ultrafast population dynamics in In/Si(111) nanowires investigated with XUV-based time- and angle-resolved photoemission spectroscopy
C.W. Nicholson, M. Puppin, A. Lücke, U. Gerstmann, M. Krenz, W.G. Schmidt, L. Rettig, R. Ernstorfer, M. Wolf, Physical Review B 99 (2019).
Water Splitting Reaction at Polar Lithium Niobate Surfaces
C. Dues, W.G. Schmidt, S. Sanna, ACS Omega (2019) 3850–3859.
Potassium titanyl phosphate (KTP) quasiparticle energies and optical response
S. Neufeld, A. Bocchini, U. Gerstmann, A. Schindlmayr, W.G. Schmidt, Journal of Physics: Materials 2 (2019) 045003.
Spatially asymmetric transients of propagating exciton-polariton modes in a planar CdZnTe/CdMgTe guiding structure
J. Vondran, F. Spitzer, M. Bayer, I.A. Akimov, A. Trautmann, M. Reichelt, C. Meier, N. Weber, T. Meier, R. André, H. Mariette, Physical Review B 100 (2019) 155308.
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.
Nanoantennas embedded in zinc oxide for second harmonic generation enhancement
R. Volmert, N. Weber, C. Meier, Journal of Applied Physics 128 (2020).
Spatially single mode photon pair source at 800 nm in periodically poled Rubidium exchanged KTP waveguides
C. Eigner, L. Padberg, M. Santandrea, H. Herrmann, B. Brecht, C. Silberhorn, Optics Express 28 (2020).
Vibrational Raman spectroscopy on adsorbate-induced low-dimensional surface structures
E. Speiser, N. Esser, B. Halbig, J. Geurts, W.G. Schmidt, S. Sanna, Surface Science Reports 75 (2020).
Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations
F. Schmidt, A.L. Kozub, T. Biktagirov, C. Eigner, C. Silberhorn, A. Schindlmayr, W.G. Schmidt, U. Gerstmann, Physical Review Research 2 (2020).
Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces
C. Braun, S. Neufeld, U. Gerstmann, S. Sanna, J. Plaickner, E. Speiser, N. Esser, W.G. Schmidt, Physical Review Letters 124 (2020).
Understanding gray track formation in KTP: Ti^3+ centers studied from first principles
A. Bocchini, C. Eigner, C. Silberhorn, W.G. Schmidt, U. Gerstmann, Phys. Rev. Materials 4 (2020) 124402.
Characterisation of width-dependent diffusion dynamics in rubidium-exchanged KTP waveguides
L. Padberg, M. Santandrea, M. Rüsing, J. Brockmeier, P. Mackwitz, G. Berth, A. Zrenner, C. Eigner, C. Silberhorn, Optics Express (2020).
Optical properties of silicon oxynitride films grown by plasma-enhanced chemical vapor deposition
R. Aschwanden, R. Köthemann, M. Albert, C. Golla, C. Meier, Thin Solid Films 736 (2021).
Optical in-situ temperature management for high-quality ZnO molecular beam epitaxy
M. Albert, C. Golla, C. Meier, Journal of Crystal Growth 557 (2021).
Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC
H. Jurgen von Bardeleben, J.-L. Cantin, U. Gerstmann, W.G. Schmidt, T. Biktagirov, Nano Letters 21 (2021) 8119–8125.
Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene
D. Slawig, M. Gruschwitz, U. Gerstmann, E. Rauls, C. Tegenkamp, The Journal of Physical Chemistry C 125 (2021) 20087–20093.
Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response
F. Schmidt, A.L. Kozub, U. Gerstmann, W.G. Schmidt, A. Schindlmayr, Crystals 11 (2021) 542.
Electronic structure of the Si(111)3×3R30∘−B surface from theory and photoemission spectroscopy
H. Aldahhak, C. Hogan, S. Lindner, S. Appelfeller, H. Eisele, W.G. Schmidt, M. Dähne, U. Gerstmann, M. Franz, Physical Review B 103 (2021) 035303.
Impact of screening and relaxation on weakly coupled two-dimensional heterostructures
T.T.N. Nguyen, T. Sollfrank, C. Tegenkamp, E. Rauls, U. Gerstmann, Physical Review B 103 (2021) L201408.
Potassium titanyl phosphate Z- and Y-cut surfaces from density-functional theory
S. Neufeld, A. Bocchini, W.G. Schmidt, Physical Review Materials (2021).
Polaronic enhancement of second-harmonic generation in lithium niobate
A.L. Kozub, A. Schindlmayr, U. Gerstmann, W.G. Schmidt, Physical Review B 104 (2021) 174110.
Extremely low-energy ARPES of quantum well states in cubic-GaN/AlN and GaAs/AlGaAs heterostructures
M. Hajlaoui, S. Ponzoni, M. Deppe, T. Henksmeier, D.J. As, D. Reuter, T. Zentgraf, G. Springholz, C.M. Schneider, S. Cramm, M. Cinchetti, Scientific Reports 11 (2021).
Asymmetric parametric generation of images with nonlinear dielectric metasurfaces
S.S. Kruk, L. Wang, B. Sain, Z. Dong, J. Yang, T. Zentgraf, Y. Kivshar, Nature Photonics 16 (2022) 561–565.
Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response
F. Schmidt, A.L. Kozub, U. Gerstmann, W.G. Schmidt, A. Schindlmayr, in: G. Corradi, L. Kovács (Eds.), New Trends in Lithium Niobate: From Bulk to Nanocrystals, MDPI, Basel, 2022, pp. 231–248.
Bound polaron formation in lithium niobate from ab initio molecular dynamics
M. Krenz, U. Gerstmann, W.G. Schmidt, Applied Physics A 128 (2022) 480.
DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking
L. Padberg, V. Quiring, A. Bocchini, M. Santandrea, U. Gerstmann, W.G. Schmidt, C. Silberhorn, C. Eigner, Crystals 12 (2022) 1359.
Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4
S. Neufeld, A. Schindlmayr, W.G. Schmidt, Journal of Physics: Materials 5 (2022).
Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized V<sub>B</sub><sup>–</sup> Spin States in hBN
F.F. Murzakhanov, G.V. Mamin, S.B. Orlinskii, U. Gerstmann, W.G. Schmidt, T. Biktagirov, I. Aharonovich, A. Gottscholl, A. Sperlich, V. Dyakonov, V.A. Soltamov, Nano Letters 22 (2022) 2718–2724.
Electrochemical performance of KTiOAsO_4 (KTA) in potassium-ion batteries from density-functional theory
A. Bocchini, U. Gerstmann, T. Bartley, H.-G. Steinrück, G. Henkel, W.G. Schmidt, Phys. Rev. Materials 6 (2022) 105401.
Oxygen vacancies in KTiOPO_4: Optical absorption from hybrid DFT
A. Bocchini, U. Gerstmann, W.G. Schmidt, Phys. Rev. B 105 (2022) 205118.
A density-functional theory study of hole and defect-bound exciton polarons in lithium niobate
F. Schmidt, A.L. Kozub, U. Gerstmann, W.G. Schmidt, A. Schindlmayr, Crystals 12 (2022).
Efficient Third-harmonic Generation Control with Ultrathin Dielectric Geometric-phase Metasurface
B. Liu, L. Huang, T. Zentgraf, in: Conference on Lasers and Electro-Optics, Optica Publishing Group, 2022.
How to suppress radiative losses in high-contrast integrated Bragg gratings
M. Hammer, H. Farheen, J. Förstner, Journal of the Optical Society of America B 40 (2023) 862.
Compact Metasurface-Based Optical Pulse-Shaping Device
R. Geromel, P. Georgi, M. Protte, S. Lei, T. Bartley, L. Huang, T. Zentgraf, Nano Letters 23 (2023) 3196–3201.
Efficient Modeling and Tailoring of Nonlinear Wavefronts in Dielectric Metasurfaces
D. Hähnel, J. Förstner, V. Myroshnychenko, ACS Photonics (2023).
Geometric-phase metalens to be used for tunable optical tweezers in microfluidics
R. Geromel, R. Rennerich, T. Zentgraf, H.-S. Kitzerow, Liquid Crystals 0 (2023) 1–11.
Dispersion control with integrated plasmonic metasurfaces
R. Geromel, P. Georgi, M. Protte, T. Bartley, L. Huang, T. Zentgraf, in: CLEO: Fundamental Science 2023, Optica Publishing Group, 2023.
Symmetry governed nonlinear selection rules in nanophotonics
T. Zentgraf, in: N.C. Panoiu (Ed.), Fundamentals and Applications of Nonlinear Nanophotonics, 1st ed., Elsevier, Amsterdam, 2023.
Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family
S. Neufeld, U. Gerstmann, L. Padberg, C. Eigner, G. Berth, C. Silberhorn, L.M. Eng, W.G. Schmidt, M. Rüsing, Crystals 13 (2023).
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