Publikationen - Quantum Materials Modelling

Relativistic calculation of the orbital hyperfine splitting in complex microscopic structures

K. Franzke, W.G. Schmidt, U. Gerstmann, Journal of Physics: Conference Series 2701 (2024).

Defect-Assisted Exciton Transfer across the Tetracene-Si(111):H Interface

M. Krenz, U. Gerstmann, W.G. Schmidt, Physical Review Letters 132 (2024).

DFT‐Assisted Investigation of the Electric Field and Charge Density Distribution of Pristine and Defective 2D WSe2 by Differential Phase Contrast Imaging

M. Groll, J. Bürger, I. Caltzidis, K.D. Jöns, W.G. Schmidt, U. Gerstmann, J.K.N. Lindner, Small (2024).

DOI

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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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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Structural and Electrochemical Properties of F-Doped RbTiOPO4 (RTP:F) Predicted from First Principles

A. Bocchini, Y. Xie, W.G. Schmidt, U. Gerstmann, Crystals 14 (2023).

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14N Hyperfine and nuclear interactions of axial and basal NV centers in 4H-SiC: A high frequency (94 GHz) ENDOR study

F.F. Murzakhanov, M.A. Sadovnikova, G.V. Mamin, S.S. Nagalyuk, H.J. von Bardeleben, W.G. Schmidt, T. Biktagirov, U. Gerstmann, V.A. Soltamov, Journal of Applied Physics 134 (2023).

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Rutile, anatase, brookite and titania thin film from Hubbard corrected and hybrid DFT

S. Badalov, A. Bocchini, R. Wilhelm, A.L. Kozub, U. Gerstmann, W.G. Schmidt, Materials Research Express (n.d.).

DOI https://iopscience.iop.org/article/10.1088/2053-1591/ace0fa

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).

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Third‐Order Susceptibility of Lithium Niobate: Influence of Polarons and Bipolarons

A.L. Kozub, U. Gerstmann, W.G. Schmidt, Physica Status Solidi (b) 260 (2022).

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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.

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Bound polaron formation in lithium niobate from ab initio molecular dynamics

M. Krenz, U. Gerstmann, W.G. Schmidt, Applied Physics A 128 (2022) 480.

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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.

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Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized VB– 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.

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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.

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Oxygen vacancies in KTiOPO_4: Optical absorption from hybrid DFT

A. Bocchini, U. Gerstmann, W.G. Schmidt, Phys. Rev. B 105 (2022) 205118.

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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.

DOI

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.

DOI

Adatom mediated adsorption of <scp>N‐heterocyclic</scp> carbenes on Cu(111) and Au(111)

M. Jain, U. Gerstmann, W.G. Schmidt, H. Aldahhak, Journal of Computational Chemistry 43 (2021) 413–420.

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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.

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Hyperfine and nuclear quadrupole splitting of the NV− ground state in 4H-SiC

F.F. Murzakhanov, B.V. Yavkin, G.V. Mamin, S.B. Orlinskii, H.J. von Bardeleben, T. Biktagirov, U. Gerstmann, V.A. Soltamov, Physical Review B 103 (2021) 245203.

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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.

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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.

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Controlled growth of ordered monolayers of N-heterocyclic carbenes on silicon

M. Franz, S. Chandola, M. Koy, R. Zielinski, H. Aldahhak, M. Das, M. Freitag, U. Gerstmann, D. Liebig, A.K. Hoffmann, M. Rosin, W.G. Schmidt, C. Hogan, F. Glorius, N. Esser, M. Dähne, Nature Chemistry (2021) 828–835.

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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.

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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).

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A photoredox catalysed Heck reaction via hole transfer from a Ru(ii)-bis(terpyridine) complex to graphene oxide

M. Rosenthal, J. Lindner, U. Gerstmann, A. Meier, W.G. Schmidt, R. Wilhelm, RSC Advances 10 (2020) 42930–42937.

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Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures

H. Aldahhak, P. Powroźnik, P. Pander, W. Jakubik, F.B. Dias, W.G. Schmidt, U. Gerstmann, M. Krzywiecki, The Journal of Physical Chemistry C (2020) 6090–6102.

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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).

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Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits

T. Biktagirov, W.G. Schmidt, U. Gerstmann, Physical Review Research 2 (2020).

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Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits

T. Biktagirov, W.G. Schmidt, U. Gerstmann, Physical Review Research (2020).

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Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon

J. Niederhausen, R.W. MacQueen, K. Lips, H. Aldahhak, W.G. Schmidt, U. Gerstmann, Langmuir (2020) 9099–9113.

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Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory

M. Krenz, U. Gerstmann, W.G. Schmidt, ACS Omega (2020) 24057–24063.

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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

H.J. von Bardeleben, E. Rauls, U. Gerstmann, Physical Review B 101 (2020).

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Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped [NH4][Zn(HCOO)3] hybrid formate framework

M. Navickas, L. Giriūnas, V. Kalendra, T. Biktagirov, U. Gerstmann, W.G. Schmidt, M. Mączka, A. Pöppl, J. Banys, M. Šimėnas, Physical Chemistry Chemical Physics 22 (2020) 8513–8521.

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Spin-orbit driven electrical manipulation of the zero-field splitting in high-spin centers in solids

T. Biktagirov, U. Gerstmann, Physical Review Research 2 (2020).

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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.

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Investigation of Near-Surface Defects of Nanodiamonds by High-Frequency EPR and DFT Calculation

F.H. Cho, Z. Peng, T. Biktagirov, U. Gerstmann, S. Takahashi, The Journal of Chemical Physics 150 (2019) 134702.

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Proton Irradiation Induced Defects in β-Ga2O3: A Combined EPR and Theory Study

H.J. von Bardeleben, S. Zhou, U. Gerstmann, D. Skachkov, W.R.L. Lambrecht, Q.D. Ho, P. Deák, APL Materials 7 (2019).

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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).

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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.

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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.

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Electron Paramagnetic Resonance Tagged High-Resolution Excitation Spectroscopy of NV-Centers in 4H-SiC

S.A. Zargaleh, H.J. von Bardeleben, J.L. Cantin, U. Gerstmann, S. Hameau, B. Ebl\’e, W. Gao, Phys. Rev. B 98 (2018) 214113.

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Calculation of spin-spin zero-field splitting within periodic boundary conditions: Towards all-electron accuracy

T. Biktagirov, W.G. Schmidt, U. Gerstmann, Physical Review B 97 (2018).

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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.

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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.

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Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes

P. Müller, K. Karhan, M. Krack, U. Gerstmann, W.G. Schmidt, M. Bauer, T.D. Kühne, Journal of Computational Chemistry (2018) 712–716.

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Polytypism driven zero-field splitting of silicon vacancies in 6H-SiC

T. Biktagirov, W.G. Schmidt, U. Gerstmann, B. Yavkin, S. Orlinskii, P. Baranov, V. Dyakonov, V. Soltamov, Physical Review B 98 (2018).

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Spin pairing versus spin chains at Si(553)-Au surfaces

C. Braun, U. Gerstmann, W.G. Schmidt, Physical Review B 98 (2018).

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X-Ray Magnetic and Natural Circular Dichroism from First Principles: Calculation of K- and L1-Edge Spectra

N. Bouldi, N.J. Vollmers, C.G. Delpy-Laplanche, Y. Joly, A. Juhin, P. Sainctavit, C. Brouder, M. Calandra, L. Paulatto, F. Mauri, U. Gerstmann, Physical Review B 96 (2017) 085123.

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Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition

A. Lücke, U. Gerstmann, T.D. Kühne, W.G. Schmidt, Journal of Computational Chemistry (2017) 2276–2282.

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Optically excited structural transition in atomic wires on surfaces at the quantum limit

T. Frigge, B. Hafke, T. Witte, B. Krenzer, C. Streubühr, A. Samad Syed, V. Mikšić Trontl, I. Avigo, P. Zhou, M. Ligges, D. von der Linde, U. Bovensiepen, M. Horn-von Hoegen, S. Wippermann, A. Lücke, S. Sanna, U. Gerstmann, W.G. Schmidt, Nature 544 (2017) 207–211.

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[Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus

M. Witte, M. Rohrmüller, U. Gerstmann, G. Henkel, W.G. Schmidt, S. Herres-Pawlis, Journal of Computational Chemistry (2017) 1752–1761.

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On-Surface Site-Selective Cyclization of Corrole Radicals

S. Tebi, M. Paszkiewicz, H. Aldahhak, F. Allegretti, S. Gonglach, M. Haas, M. Waser, P.S. Deimel, P.C. Aguilar, Y.-Q. Zhang, A.C. Papageorgiou, D.A. Duncan, J.V. Barth, W.G. Schmidt, R. Koch, U. Gerstmann, E. Rauls, F. Klappenberger, W. Schöfberger, S. Müllegger, ACS Nano (2017) 3383–3391.

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X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization

H. Aldahhak, M. Paszkiewicz, F. Allegretti, D.A. Duncan, S. Tebi, P.S. Deimel, P. Casado Aguilar, Y.-Q. Zhang, A.C. Papageorgiou, R. Koch, J.V. Barth, W.G. Schmidt, S. Müllegger, W. Schöfberger, F. Klappenberger, E. Rauls, U. Gerstmann, The Journal of Physical Chemistry C 121 (2017) 2192–2200.

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Electron paramagnetic resonance calculations for hydrogenated Si surfaces

M. Rohrmüller, W.G. Schmidt, U. Gerstmann, Physical Review B 95 (2017).

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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).

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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).

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Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State

N.J. Vollmers, P. Müller, A. Hoffmann, S. Herres-Pawlis, M. Rohrmüller, W.G. Schmidt, U. Gerstmann, M. Bauer, Inorganic Chemistry 55 (2016) 11694–11706.

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Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2

M. Witte, B. Grimm-Lebsanft, A. Goos, S. Binder, M. Rübhausen, M. Bernard, A. Neuba, S. Gorelsky, U. Gerstmann, G. Henkel, W.G. Schmidt, S. Herres-Pawlis, Journal of Computational Chemistry 37 (2016) 2181–2192.

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Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles

A. Lücke, F. Ortmann, M. Panhans, S. Sanna, E. Rauls, U. Gerstmann, W.G. Schmidt, The Journal of Physical Chemistry B 120 (2016) 5572–5580.

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Density functional theory of the CuA-like Cu2S2 diamond core in Cu 2II(NGuaS)2Cl2

M. Witte, U. Gerstmann, A. Neuba, G. Henkel, W.G. Schmidt, Journal of Computational Chemistry 37 (2016) 1005–1018.

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Mechanism for nuclear and electron spin excitation by radio frequency current

S. Müllegger, E. Rauls, U. Gerstmann, S. Tebi, G. Serrano, S. Wiespointner-Baumgarthuber, W.G. Schmidt, R. Koch, Physical Review B 92 (2015).

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Influence of Structural Defects and Oxidation onto Hole Conductivity in P3HT

A. Lücke, W.G. Schmidt, E. Rauls, F. Ortmann, U. Gerstmann, The Journal of Physical Chemistry B 119 (2015) 6481–6491.

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Barrier-free subsurface incorporation of 3d metal atoms into Bi(111) films

C. Klein, N.J. Vollmers, U. Gerstmann, P. Zahl, D. Lükermann, G. Jnawali, H. Pfnür, C. Tegenkamp, P. Sutter, W.G. Schmidt, M. Horn-von Hoegen, Physical Review B 91 (2015).

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Rashba splitting and relativistic energy shifts in In/Si(111) nanowires

U. Gerstmann, N.J. Vollmers, A. Lücke, M. Babilon, W.G. Schmidt, Physical Review B 89 (2014).

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Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations

A. Riefer, M. Rohrmüller, M. Landmann, S. Sanna, E. Rauls, N.J. Vollmers, R. Hölscher, M. Witte, Y. Li, U. Gerstmann, A. Schindlmayr, W.G. Schmidt, in: W.E. Nagel, D.H. Kröner, M.M. Resch (Eds.), High Performance Computing in Science and Engineering ‘13, Springer, Cham, 2013, pp. 93–104.

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In-Si(111)(4 × 1)/(8 × 2) nanowires: Electron transport, entropy, and metal-insulator transition

W.G. Schmidt, S. Wippermann, S. Sanna, M. Babilon, N.J. Vollmers, U. Gerstmann, Physica Status Solidi (B) 249 (2012) 343–359.

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Electrically Detected Electron-Spin-Echo Envelope Modulation: A Highly Sensitive Technique for Resolving Complex Interface Structures

F. Hoehne, J. Lu, A.R. Stegner, M. Stutzmann, M.S. Brandt, M. Rohrmüller, W.G. Schmidt, U. Gerstmann, Physical Review Letters 106 (2011).

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Microscopic structure and energy transfer of vacancy-related defect pairs with Erbium in wide-gap semiconductors

A. Konopka, S. Greulich-Weber, V. Dierolf, H.X. Jiang, U. Gerstmann, E. Rauls, S. Sanna, W.G. Schmidt, Optical Materials 33 (2011) 1041–1044.

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Ab initiog-tensor calculation for paramagnetic surface states: hydrogen adsorption at Si surfaces

U. Gerstmann, M. Rohrmüller, F. Mauri, W.G. Schmidt, Physica Status Solidi (C) 7 (2010) 157–160.

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Manganese-hydrogen complexes inGa1−xMnxN

C. Bihler, U. Gerstmann, M. Hoeb, T. Graf, M. Gjukic, W.G. Schmidt, M. Stutzmann, M.S. Brandt, Physical Review B 80 (2010).

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Magnetic characterization of conductance electrons in GaN

A. Scholle, S. Greulich-Weber, D.J. As, C. Mietze, N.T. Son, C. Hemmingsson, B. Monemar, E. Janzén, U. Gerstmann, S. Sanna, E. Rauls, W.G. Schmidt, Physica Status Solidi (B) 247 (2010) 1728–1731.

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Fine Structure of Triplet Centers in Room Temperature Irradiated 6H-SiC

A. Scholle, S. Greulich-Weber, E. Rauls, W.G. Schmidt, U. Gerstmann, Materials Science Forum 645–648 (2010) 403–406.

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Vacancy clusters created via room temperature irradiation in 6H-SiC

A. Scholle, S. Greulich-Weber, E. Rauls, W.G. Schmidt, U. Gerstmann, Physica B: Condensed Matter 404 (2009) 4742–4744.

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Rare-earth defect pairs in GaN: LDA+U calculations

S. Sanna, W.G. Schmidt, T. Frauenheim, U. Gerstmann, Physical Review B 80 (2009).

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QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G.L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A.P. Seitsonen, A. Smogunov, P. Umari, R.M. Wentzcovitch, Journal of Physics: Condensed Matter 21 (2009).

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Spin-Coupling in Heavily Nitrogen-Doped 4H-SiC

D.V. Savchenko, A. Pöppl, E.N. Kalabukhova, S. Greulich-Weber, E. Rauls, W.G. Schmidt, U. Gerstmann, Materials Science Forum 615–617 (2009) 343–346.

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