Sub­pro­ject B4

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.

Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4

S. Neufeld, A. Schindlmayr, W.G. Schmidt, Journal of Physics: Materials 5 (2022).

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).

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.

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).

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.

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.

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).

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).

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.

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).

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).

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.

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