@article{29748,
  author       = {{Slawig, Diana and Gruschwitz, Markus and Gerstmann, Uwe and Rauls, Eva and Tegenkamp, Christoph}},
  issn         = {{1932-7447}},
  journal      = {{The Journal of Physical Chemistry C}},
  keywords     = {{Surfaces, Coatings and Films, Physical and Theoretical Chemistry, General Energy, Electronic, Optical and Magnetic Materials}},
  number       = {{36}},
  pages        = {{20087--20093}},
  publisher    = {{American Chemical Society (ACS)}},
  title        = {{{Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene}}},
  doi          = {{10.1021/acs.jpcc.1c06320}},
  volume       = {{125}},
  year         = {{2021}},
}

@article{21946,
  abstract     = {{Lithium niobate (LiNbO3), a material frequently used in optical applications, hosts different kinds of polarons that significantly affect many of its physical properties. In this study, a variety of electron polarons, namely free, bound, and bipolarons, are analyzed using first-principles calculations. We perform a full structural optimization based on density-functional theory for selected intrinsic defects with special attention to the role of symmetry-breaking distortions that lower the total energy. The cations hosting the various polarons relax to a different degree, with a larger relaxation corresponding to a larger gap between the defect level and the conduction-band edge. The projected density of states reveals that the polaron states are formerly empty Nb 4d states lowered into the band gap. Optical absorption spectra are derived within the independent-particle approximation, corrected by the GW approximation that yields a wider band gap and by including excitonic effects within the Bethe-Salpeter equation. Comparing the calculated spectra with the density of states, we find that the defect peak observed in the optical absorption stems from transitions between the defect level and a continuum of empty Nb 4d states. Signatures of polarons are further analyzed in the reflectivity and other experimentally measurable optical coefficients.}},
  author       = {{Schmidt, Falko and Kozub, Agnieszka L. and Gerstmann, Uwe and Schmidt, Wolf Gero and Schindlmayr, Arno}},
  issn         = {{2073-4352}},
  journal      = {{Crystals}},
  pages        = {{542}},
  publisher    = {{MDPI}},
  title        = {{{Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response}}},
  doi          = {{10.3390/cryst11050542}},
  volume       = {{11}},
  year         = {{2021}},
}

@article{22881,
  author       = {{Nguyen, T. T. Nhung and Sollfrank, T. and Tegenkamp, C. and Rauls, E. and Gerstmann, Uwe}},
  issn         = {{2469-9950}},
  journal      = {{Physical Review B}},
  pages        = {{L201408}},
  title        = {{{Impact of screening and relaxation on weakly coupled two-dimensional heterostructures}}},
  doi          = {{10.1103/physrevb.103.l201408}},
  volume       = {{103}},
  year         = {{2021}},
}

@article{24975,
  author       = {{Franz, Martin and Chandola, Sandhya and Koy, Maximilian and Zielinski, Robert and Aldahhak, Hazem and Das, Mowpriya and Freitag, Matthias and Gerstmann, Uwe and Liebig, Denise and Hoffmann, Adrian Karl and Rosin, Maximilian and Schmidt, Wolf Gero and Hogan, Conor and Glorius, Frank and Esser, Norbert and Dähne, Mario}},
  issn         = {{1755-4330}},
  journal      = {{Nature Chemistry}},
  pages        = {{828--835}},
  title        = {{{Controlled growth of ordered monolayers of N-heterocyclic carbenes on silicon}}},
  doi          = {{10.1038/s41557-021-00721-2}},
  year         = {{2021}},
}

@article{23418,
  abstract     = {{Density-functional theory within a Berry-phase formulation of the dynamical polarization is used to determine the second-order susceptibility χ(2) of lithium niobate (LiNbO3). Defect trapped polarons and bipolarons are found to strongly enhance the nonlinear susceptibility of the material, in particular if localized at NbV–VLi defect pairs. This is essentially a consequence of the polaronic excitation resulting in relaxation-induced gap states. The occupation of these levels leads to strongly enhanced χ(2) coefficients and allows for the spatial and transient modification of the second-harmonic generation of macroscopic samples.}},
  author       = {{Kozub, Agnieszka L. and Schindlmayr, Arno and Gerstmann, Uwe and Schmidt, Wolf Gero}},
  issn         = {{2469-9969}},
  journal      = {{Physical Review B}},
  pages        = {{174110}},
  publisher    = {{American Physical Society}},
  title        = {{{Polaronic enhancement of second-harmonic generation in lithium niobate}}},
  doi          = {{10.1103/PhysRevB.104.174110}},
  volume       = {{104}},
  year         = {{2021}},
}

@article{40250,
  author       = {{Jain, Mitisha and Gerstmann, Uwe and Schmidt, Wolf Gero and Aldahhak, Hazem}},
  issn         = {{0192-8651}},
  journal      = {{Journal of Computational Chemistry}},
  keywords     = {{Computational Mathematics, General Chemistry}},
  number       = {{6}},
  pages        = {{413--420}},
  publisher    = {{Wiley}},
  title        = {{{Adatom mediated adsorption of            <scp>N‐heterocyclic</scp>            carbenes on Cu(111) and Au(111)}}},
  doi          = {{10.1002/jcc.26801}},
  volume       = {{43}},
  year         = {{2021}},
}

@article{29747,
  author       = {{Jurgen von Bardeleben, Hans and Cantin, Jean-Louis and Gerstmann, Uwe and Schmidt, Wolf Gero and Biktagirov, Timur}},
  issn         = {{1530-6984}},
  journal      = {{Nano Letters}},
  keywords     = {{Mechanical Engineering, Condensed Matter Physics, General Materials Science, General Chemistry, Bioengineering}},
  number       = {{19}},
  pages        = {{8119--8125}},
  publisher    = {{American Chemical Society (ACS)}},
  title        = {{{Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC}}},
  doi          = {{10.1021/acs.nanolett.1c02564}},
  volume       = {{21}},
  year         = {{2021}},
}

@article{29749,
  author       = {{Murzakhanov, F. F. and Yavkin, B. V. and Mamin, G. V. and Orlinskii, S. B. and von Bardeleben, H. J. and Biktagirov, Timur and Gerstmann, Uwe and Soltamov, V. A.}},
  issn         = {{2469-9950}},
  journal      = {{Physical Review B}},
  pages        = {{245203}},
  publisher    = {{American Physical Society (APS)}},
  title        = {{{Hyperfine and nuclear quadrupole splitting of the NV− ground state in 4H-SiC}}},
  doi          = {{10.1103/physrevb.103.245203}},
  volume       = {{103}},
  year         = {{2021}},
}

@article{22010,
  author       = {{Aldahhak, Hazem and Hogan, Conor and Lindner, Susi and Appelfeller, Stephan and Eisele, Holger and Schmidt, Wolf Gero and Dähne, Mario and Gerstmann, Uwe and Franz, Martin}},
  issn         = {{2469-9950}},
  journal      = {{Physical Review B}},
  pages        = {{035303}},
  title        = {{{Electronic structure of the Si(111)3×3R30∘−B surface from theory and photoemission spectroscopy}}},
  doi          = {{10.1103/physrevb.103.035303}},
  volume       = {{103}},
  year         = {{2021}},
}

@article{19190,
  abstract     = {{Polarons in dielectric crystals play a crucial role for applications in integrated electronics and optoelectronics. In this work, we use density-functional theory and Green's function methods to explore the microscopic structure and spectroscopic signatures of electron polarons in lithium niobate (LiNbO3). Total-energy calculations and the comparison of calculated electron paramagnetic resonance data with available measurements reveal the formation of bound 
polarons at Nb_Li antisite defects with a quasi-Jahn-Teller distorted, tilted configuration. The defect-formation energies further indicate that (bi)polarons may form not only at 
Nb_Li antisites but also at structures where the antisite Nb atom moves into a neighboring empty oxygen octahedron. Based on these structure models, and on the calculated charge-transition levels and potential-energy barriers, we propose two mechanisms for the optical and thermal splitting of bipolarons, which provide a natural explanation for the reported two-path recombination of bipolarons. Optical-response calculations based on the Bethe-Salpeter equation, in combination with available experimental data and new measurements of the optical absorption spectrum, further corroborate the geometries proposed here for free and defect-bound (bi)polarons.}},
  author       = {{Schmidt, Falko and Kozub, Agnieszka L. and Biktagirov, Timur and Eigner, Christof and Silberhorn, Christine and Schindlmayr, Arno and Schmidt, Wolf Gero and Gerstmann, Uwe}},
  issn         = {{2643-1564}},
  journal      = {{Physical Review Research}},
  number       = {{4}},
  publisher    = {{American Physical Society}},
  title        = {{{Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations}}},
  doi          = {{10.1103/PhysRevResearch.2.043002}},
  volume       = {{2}},
  year         = {{2020}},
}

@article{17066,
  author       = {{Aldahhak, Hazem and Powroźnik, Paulina and Pander, Piotr and Jakubik, Wiesław and Dias, Fernando B. and Schmidt, Wolf Gero and Gerstmann, Uwe and Krzywiecki, Maciej}},
  issn         = {{1932-7447}},
  journal      = {{The Journal of Physical Chemistry C}},
  number       = {{124}},
  pages        = {{6090--6102}},
  title        = {{{Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures}}},
  doi          = {{10.1021/acs.jpcc.9b11116}},
  year         = {{2020}},
}

@article{17069,
  author       = {{Biktagirov, Timur and Schmidt, Wolf Gero and Gerstmann, Uwe}},
  issn         = {{2643-1564}},
  journal      = {{Physical Review Research}},
  number       = {{2}},
  title        = {{{Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits}}},
  doi          = {{10.1103/physrevresearch.2.022024}},
  volume       = {{2}},
  year         = {{2020}},
}

@article{19194,
  author       = {{Biktagirov, Timur and Schmidt, Wolf Gero and Gerstmann, Uwe}},
  issn         = {{2643-1564}},
  journal      = {{Physical Review Research}},
  title        = {{{Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits}}},
  doi          = {{10.1103/physrevresearch.2.022024}},
  year         = {{2020}},
}

@article{19193,
  author       = {{Niederhausen, Jens and MacQueen, Rowan W. and Lips, Klaus and Aldahhak, Hazem and Schmidt, Wolf Gero and Gerstmann, Uwe}},
  issn         = {{0743-7463}},
  journal      = {{Langmuir}},
  pages        = {{9099--9113}},
  title        = {{{Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon}}},
  doi          = {{10.1021/acs.langmuir.0c01154}},
  year         = {{2020}},
}

@article{19654,
  author       = {{Krenz, Marvin and Gerstmann, Uwe and Schmidt, Wolf Gero}},
  issn         = {{2470-1343}},
  journal      = {{ACS Omega}},
  pages        = {{24057--24063}},
  title        = {{{Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory}}},
  doi          = {{10.1021/acsomega.0c03483}},
  year         = {{2020}},
}

@article{40444,
  author       = {{von Bardeleben, H. J. and Rauls, E. and Gerstmann, Uwe}},
  issn         = {{2469-9950}},
  journal      = {{Physical Review B}},
  number       = {{18}},
  publisher    = {{American Physical Society (APS)}},
  title        = {{{Carbon vacancy-related centers in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mn>3</mml:mn><mml:mi>C</mml:mi></mml:math>-silicon carbide: Negative-<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>U</mml:mi></mml:math> properties and structural transformation}}},
  doi          = {{10.1103/physrevb.101.184108}},
  volume       = {{101}},
  year         = {{2020}},
}

@article{17070,
  abstract     = {{<p>EPR spectroscopy reveals the universality class and dynamic effects of the [NH<sub>4</sub>][Zn(HCOO)<sub>3</sub>] hybrid formate framework.</p>}},
  author       = {{Navickas, Marius and Giriūnas, Laisvydas and Kalendra, Vidmantas and Biktagirov, Timur and Gerstmann, Uwe and Schmidt, Wolf Gero and Mączka, Mirosław and Pöppl, Andreas and Banys, Jūras and Šimėnas, Mantas}},
  issn         = {{1463-9076}},
  journal      = {{Physical Chemistry Chemical Physics}},
  pages        = {{8513--8521}},
  title        = {{{Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped [NH4][Zn(HCOO)3] hybrid formate framework}}},
  doi          = {{10.1039/d0cp01612h}},
  volume       = {{22}},
  year         = {{2020}},
}

@article{29745,
  author       = {{Biktagirov, Timur and Gerstmann, Uwe}},
  issn         = {{2643-1564}},
  journal      = {{Physical Review Research}},
  keywords     = {{General Engineering}},
  number       = {{2}},
  publisher    = {{American Physical Society (APS)}},
  title        = {{{Spin-orbit driven electrical manipulation of the zero-field splitting in high-spin centers in solids}}},
  doi          = {{10.1103/physrevresearch.2.023071}},
  volume       = {{2}},
  year         = {{2020}},
}

@article{20682,
  author       = {{Bocchini, Adriana and Eigner, Christof and Silberhorn, Christine and Schmidt, Wolf Gero and Gerstmann, Uwe}},
  journal      = {{Phys. Rev. Materials}},
  pages        = {{124402}},
  publisher    = {{American Physical Society}},
  title        = {{{Understanding gray track formation in KTP: Ti^3+ centers studied from first principles}}},
  doi          = {{10.1103/PhysRevMaterials.4.124402}},
  volume       = {{4}},
  year         = {{2020}},
}

@article{29744,
  abstract     = {{<p>A hole transfer from an excited Ru unit towards graphene oxide significantly improved the photocatalytic activity of the complexes.</p>}},
  author       = {{Rosenthal, Marta and Lindner, Jörg and Gerstmann, Uwe and Meier, Armin and Schmidt, Wolf Gero and Wilhelm, René}},
  issn         = {{2046-2069}},
  journal      = {{RSC Advances}},
  keywords     = {{General Chemical Engineering, General Chemistry}},
  number       = {{70}},
  pages        = {{42930--42937}},
  publisher    = {{Royal Society of Chemistry (RSC)}},
  title        = {{{A photoredox catalysed Heck reaction via hole transfer from a Ru(ii)-bis(terpyridine) complex to graphene oxide}}},
  doi          = {{10.1039/d0ra08749a}},
  volume       = {{10}},
  year         = {{2020}},
}