2020

 

Preprints

Carmen Rubio-Verdú, Simon Turkel, Larry Song, Lennart Klebl, Rhine Samajdar, Mathias S. Scheurer, Jörn W. F. Venderbos, Kenji Watanabe, Takashi Taniguchi, Héctor Ochoa, Lede Xian, Dante Kennes, Rafael M. Fernandes, Ángel Rubio, Abhay N. Pasupathy: Universal moiré nematic phase in twisted graphitic systems, arXiv:2009.11645 (2020)

Niklas Witt, Erik G. C. P. van Loon, Takuya Nomoto, Ryotaro Arita, Tim Wehling: An efficient fluctuation exchange approach to low-temperature spin fluctuations and superconductivity: from the Hubbard model to NaxCoO2⋅yH2O, arXiv: 2012.04562, (2020)

Julian Klein, Alexander Hötger, Matthias Florian, Alexander Steinhoff, Alex Delhomme, Takashi Taniguchi, Kenji Watanabe, Frank Jahnke, Alexander W Holleitner, Clément Faugeras, Marek Potemski, Jonathan J Finley, Andreas V Stier: Quantized many-body spin-valley textures in charge tunable monolayer MoS2, arXiv:2007.14441 (2020)

 

Publications

C. Steinke, T. O. Wehling, and M. Rösner, Coulomb-Engineered Heterojunctions and Dynamical Screening in Transition Metal Dichalcogenide Monolayers, Phys. Rev. B 102, 115111 (2020). https://doi.org/10.1103/PhysRevB.102.115111

J. M. Pizarro, S. Adler, K. Zantout, T. Mertz, P. Barone, R. Valentí, G. Sangiovanni, and T. O. Wehling: Deconfinement of Mott Localized Electrons into Topological and Spin–Orbit-Coupled Dirac Fermions, Npj Quantum Materials 5, 1 (2020). https://doi.org/10.1038/s41535-020-00277-3

Sören Kreinberg, Kaisa Laiho, Frederik Lohof, William E. Hayenga, Pawel Holewa, Christopher Gies, Mercedeh Khajavikhan, Stephan Reitzenstein: Thresholdless Transition to Coherent Emission at Telecom Wavelengths from Coaxial Nanolasers with Excitation Power Dependent β‐Factors. Laser Photonics Rev. 2020, 14, 2000065.                                                                                                                                          DOI: https://doi.org/10.1002/lpor.202000065

Daniel J. Rizzo, Bjarke S. Jessen, Zhiyuan Sun, Francesco L. Ruta, Jin Zhang, Jia-Qiang Yan, Lede Xian, Alexander S. McLeod, Michael E. Berkowitz, Kenji Watanabe, Takashi Taniguchi, Stephen E. Nagler, David G. Mandrus, Angel Rubio, Michael M. Fogler, Andrew J. Millis, James C. Hone, Cory R. Dean, D. N. BasovCharge-Transfer Plasmon Polaritons at Graphene/α-RuCl3 Interfaces, https://dx.doi.org/10.1021/acs.nanolett.0c03466 (2020)

Edoardo Baldini, Tania Palmieri, Adriel Dominguez, Angel Rubio, Majed Chergui: Giant Exciton Mott Density in Anatase TiO2, https://dx.doi.org/10.1103/PhysRevLett.125.116403 (2020)

B. Hourahine B. Aradi V. Blum F. Bonafé A. Buccheri C. Camacho C. CevallosM. Y. Deshaye T. DumitricăA. Dominguez S. EhlertM. ElstnerT. van der Heide J. Hermann S. IrleJ. J. KranzC. Köhler T. Kowalczyk T. KubařI. S. LeeV. Lutsker R. J. Maurer S. K. Min I. MitchellC. Negre T. A. Niehaus A. M. N. Niklasson A. J. Page A. Pecchia G. Penazzi M. P. Persson J. Řezáč C. G. SánchezM. Sternberg M. StöhrF. StuckenbergA. TkatchenkoV. W.-z. Yu, T. Frauenheim: DFTB+, a software package for efficient approximate density functional theory based atomistic simulations, https://dx.doi.org/10.1063/1.5143190 (2020)

Bold, B. M.; Sokolov, M.; Maity, S.; Wanko, M.; Dohmen, P. M.; Kranz, J. J.; Kleinekathöfer, U.; Höfener, S.; Elstner, M. Benchmark and Performance of Long-Range Corrected Time-Dependent Density Functional Tight Binding (LC-TD-DFTB) on Rhodopsins and Light-Harvesting Complexes. Phys. Chem. Chem. Phys. 202022, 10500– 10518 

Maity, S.; Bold, B. M.; Prajapati, J. D.; Sokolov, M.; Kubař, T.; Elstner, M.; Kleinekathöfer, U. DFTB/MM Molecular Dynamics Simulations of the FMO Light-Harvesting Complex. J. Phys. Chem. Lett.2020, 11, 8660–8667. 

K Barthelmi, J Klein, A Hötger, L Sigl, F Sigger, E Mitterreiter, S Rey, Samuel Gyger, M Lorke, M Florian, F Jahnke, T Taniguchi, K Watanabe, Val Zwiller, KD Jöns, U Wurstbauer, C Kastl, A Weber-Bargioni, JJ Finley, K Müller, AW Holleitner: Atomistic defects as single-photon emitters in atomically thin MoS2, Applied Physics Letters, 117, 7, 070501 (2020)

Franco P. Bonafé, Bálint Aradi, Ben Hourahine, Carlos R. Medrano, Federico J. Hernández, Thomas Frauenheim, Cristián G. Sánchez: A Real-Time Time-Dependent Density Functional Tight-Binding Implementation for Semiclassical Excited State Electron–Nuclear Dynamics and Pump–Probe Spectroscopy Simulations, https://dx.doi.org/10.1021/acs.jctc.9b01217 (2020)

Maicon Pierre Lourenço, Alexandre dos Santos Anastácio, Andreia L. Rosa, Thomas Frauenheim, Maurício Chagas da Silva: An adaptive design approach for defects distribution modeling in materials from first-principle calculations, https://dx.doi.org/10.1007/s00894-020-04438-w (2020)

T. Teusch, T. Klüner: Photodesorption mechanism of water on WO3(001) – a combined embedded cluster, computational intelligence and wave packet approach, Phys. Chem. Chem. Phys., 22, 19267-19274 (2020).

T. Petersen, T. Klüner: Water Adsorption on Ideal Anatase-TiO2(101) - An Embedded Cluster Model for Accurate Adsorption Energetics and Excited State Properties, Z. Phys. Chem. - Special Issue on Photoelectrolysis, 234, 5, 813-834 (2020).

T. Petersen, T. Klüner, "Photodesorption of H2O from Anatase-TiO2(101): A Combined Quantum Chemical and Quantum Dynamical Study," J. Phys. Chem. C, 124, 21, 11444-11455 (2020).

Alexander Steinhoff, Matthias Florian, Frank Jahnke: Dynamical screening effects of substrate phonons on two-dimensional excitons Physical Review B 101 (4), 045411 (2020)

Tania Palmieri, Edoardo Baldini, Alexander Steinhoff, Ana Akrap, Márton Kollár, Endre Horváth, László Forró, Frank Jahnke and Majed Chergui: Mahan excitons in room-temperature methylammonium lead bromide perovskites Nature Communications 11, 850 (2020)

Thomas P Darlington, Christian Carmesin, Matthias Florian, Emanuil Yanev, Obafunso Ajayi, Jenny Ardelean, Daniel A Rhodes, Augusto Ghiotto, Andrey Krayev, Kenji Watanabe, Takashi Taniguchi, Jeffrey W Kysar, Abhay N Pasupathy, James C Hone, Frank Jahnke, Nicholas J Borys, P James Schuck: Imaging strain-localized excitons in nanoscale bubbles of monolayer WSe2 at room temperature, Nature Nanotechnology (2020). https://doi.org/10.1038/s41565-020-0730-5

J. Berges, E. G. C. P. van Loon, A. Schobert, M. Rösner, T. O. Wehling: Ab initio phonon self-energies and fluctuation diagnostics of phonon anomalies: Lattice instabilities from Dirac pseudospin physics in transition metal dichalcogenides, Phys. Rev. B 101, 155107 (2020), DOI: 10.1103/PhysRevB.101.155107