SKM 2023 – wissenschaftliches Programm
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203 Ergebnisse auf 3 Seiten: 1 2 3
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Mo, 11:45 | O 6.6 | Artifical Neural Network based Interatomic Potentials to Describe Laser-Excited Materials — •Bernd Bauerhenne, Pascal Plettenberg, and Martin E. Garcia |
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Mo, 12:00 | O 6.7 | Real-time TD-DFTB full periodic implementation for solids and low-dimensional materials — •Carlos R. Lien-Medrano, Franco P. Bonafé, Cristián G. Sánchez, and Thomas Fraeunheim |
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Mo, 12:30 | O 6.9 | Designing Covalent Organic Frameworks Through Active Machine Learning — •Yuxuan Yao, Christian Kunkel, Karsten Reuter, and Harald Oberhofer |
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Mo, 10:45 | O 8.2 | Impact of layer thickness on the anisotropic carrier dynamics of a laser-excited Fen/(MgO)m(001) heterostructure from real-time TDDFT — •Elaheh Shomali, Markus Ernst Gruner, and Rossitza Pentcheva |
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Mo, 10:30 | O 9.1 | Testing the hell out of DFT codes with virtual oxides — Emanuele Bosoni, •Stefaan Cottenier, and Giovanni Pizzi |
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Mo, 10:45 | O 9.2 | High-throughput absorption spectra obtained by beyond-DFT workflows — •Fabian Peschel, Alexander Buccheri, and Claudia Draxl |
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Mo, 11:45 | O 9.4 | Predicting the electronic structure at any length scale with machine learning — •Attila Cangi |
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Mo, 12:00 | O 9.5 | Demonstrating temperature transferability of neural network models replacing modern density functional theory — •Lenz Fiedler and Attila Cangi |
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Mo, 12:15 | O 9.6 | Pure non-local machine-learned density functional theory for electron correlation — •Johannes T. Margraf |
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Mo, 16:15 | O 10.5 | Nickel(II) Porphyrins versus Nickel(II) Corroles on Different Metal Surfaces: Oxidation-State Tuning of Nickel Tetrapyrrole Complexes — •Jan Herritsch, Jan-Niclas Luy, Ralf Tonner-Zech, and J. Michael Gottfried |
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Mo, 17:15 | O 10.9 | Screening Non-alternant π-Electron Systems for Metal-Organic Interfaces: Interplay between Topology, Aromaticity, and Adsorption Behavior — •Jakob Schramm and Ralf Tonner-Zech |
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Mo, 15:00 | O 11.1 | Machine-Learning Driven Global Optimization of Surface Adsorbate Geometries — •Hyunwook Jung, Lena Sauerland, Sina Stocker, Karsten Reuter, and Johannes T. Margraf |
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Mo, 16:45 | O 11.8 | Multiscale modeling and simulation of texture effects on the corrosion of stainless steel in aqueous media — •Vahid Jamebozorgi, Karsten Rasim, and Christian Schröder |
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Mo, 17:00 | O 16.8 | Electronic hybridization and ultrafast dynamics in Terrylene/WS2 heterostructure. — •Samuel Palato, Boubacar Tanda Bonkano, Sergey Kovalenko, Michele Guerrini, Caterina Cocci, and Julia Stähler |
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Mo, 16:15 | O 17.4 | A Koopman's compliant exchange correlation potential for semiconductors — •Michael Lorke, Peter Deak, and Thomas Frauenheim |
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Mo, 16:30 | O 17.5 | Accurate and efficient treatment of spin-orbit coupling via second variation employing local orbital basis functions — •Hannah Kleine, Andris Gulans, Sven Lubeck, Cecilia Vona, and Claudia Draxl |
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Mo, 18:00 | O 18.6 | Electronic structure of benzene on MoS2 — •Jan-Phillip Topmöller and Michael Rohlfing |
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Mo, 18:00 | O 19.3 | Excited state photoemission momentum maps from time-dependent density functional theory — •Melvin Hodžić, Christian S. Kern, Andreas Windischbacher, and Peter Puschnig |
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Mo, 18:00 | O 22.2 | Theoretical Investigation of Tetracen-Adsorption on Cu(111)-Substrate — •Florian Alexander Pfeiffer, Johannes Bilk, and Simone Sanna |
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Mo, 18:00 | O 22.5 | Electronic properties of bi- and peri-tetracene on Cu(111) studied by density functional theory — •Nina Kainbacher, Maren Klein, John B. Bauer, Holger Bettinger, Heiko Peisert, and Peter Puschnig |
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Mo, 18:00 | O 22.8 | Ligand Size Controls Surface Chemical Bond: Cobalt Porphyrin versus Cobalt Corrole on the Ag(111) Surface — •Cong Guo, Grigori Pasko, Jan Herritsch, and J. Michael Gottfried |
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Mo, 18:00 | O 23.2 | Multiscale modeling and simulation of texture effects on the corrosion of stainless steel in aqueous media — •Vahid Jamebozorgi, Karsten Rasim, and Christian Schröder |
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Mo, 18:00 | O 23.5 | On-Surface Reaction of Tetraphenylporphyrin with Caesium — •Leonard Neuhaus, Florian Münster, Kassandra Zoltner, Marie Irene Albus, Jan Herritsch, and J. Michael Gottfried |
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Mo, 18:00 | O 25.1 | Ab initio design of Pt-Ir based novel bifunctional electrocatalysts for fuel cell applications — •Halil Ibrahim Sözen, Mehtap Oezaslan, and Thorsten Klüner |
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Mo, 18:00 | O 25.3 | Formation of solid electrolyte interface from polycaprolactone — •Kazem Zhour, Andreas Heuer, and Diddo Diddens |
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Di, 10:45 | O 29.2 | Formation of the Pd/Co3O4 interface — •Yaroslava Lykhach, Maximilian Kastenmeier, Lukáš Fusek, Matteo Farnesi Camellone, Tomáš Skála, Nataliya Tsud, Viktor Johánek, Sascha Mehl, Josef Mysliveček, Simone Piccinin, Olaf Brummel, Stefano Fabris, and Jörg Libuda |
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Di, 13:00 | O 30.11 | Structure and electronic-optical properties of polymeric carbon nitride — •Changbin Im, Björn Kirchhoff, and Timo Jacob |
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Di, 11:00 | O 32.3 | The role of mechanical strain in rare-earth silicide monolayers on Si(111) — •Kris Holtgrewe and Simone Sanna |
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Di, 11:30 | O 34.5 | Resolving momentum-dependent phonon buildup at a 1T-TiSe2 surface using diffuse scattering in ultrafast LEED — •Felix Kurtz, Tim Dauwe, Sergey Yalunin, Gero Storeck, Jan Gerrit Horstmann, Hannes Böckmann-Clemens, and Claus Ropers |
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Di, 11:45 | O 34.6 | Topical Talk: Photoemission orbital tomography for excitons — •Peter Puschnig, Andreas Windischbacher, Melvin Hodžić, and Christian S. Kern |
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Di, 10:30 | O 35.1 | Two-component GW implementation for molecular valence excitations — •Qinglong Liu, Ramón L. Panadés-Barrueta, and Dorothea Golze |
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Di, 18:00 | O 36.1 | Simulation of proximity effects in epitaxial graphene systems — •Andres David Peña Unigarro, Florian Steffen Günther, and Sibylle Gemming |
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Di, 18:00 | O 36.2 | Structural Characterization of a Novel Two-Dimensional Material: Cobalt Sulfide Sheets on Au(111) — •Marcel Rost, Mahesh Prabhu, Dajo Boden, Jörg Meyer, and Irene Groot |
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Di, 18:00 | O 36.7 | Pb-induced proximity effects in epitaxial graphene — Andres David Pena Unigarro, Chitran Ghosal, •Christoph Tegenkamp, and Sibylle Gemming |
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Di, 18:00 | O 36.11 | Honeycomb structure of alkali metal atoms — Jiaqi Cai, •Robin Ohmann, Nicolae Atodiresei, Hai Chau Nguyen, David Duncan, Caio Silva, Christoph Schlueter, Kai Mehlich, Thais Chagas, Vasile Caciuc, Wouter Jolie, Stefan Blügel, Tien-Lin Lee, Thomas Michely, and Carsten Busse |
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Di, 18:00 | O 36.12 | Unstrained Sb Bilayers on InSb(111)A — Bing Liu, •Stefan Enzner, Tim Wagner, Philipp Eck, Martin Kamp, Giorgio Sangiovanni, and Ralph Claessen |
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Di, 18:00 | O 42.5 | Local work function on Graphene Nanoribbons on Au(111) — •Daniel Rothhardt, Tilmann Klamroth, Amina Kimouche, and Regina Hoffmann-Vogel |
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Mi, 12:00 | O 45.6 | On-surface synthesis of PAHs by strain and the concerted motion of adatoms. — •Benjamin Mallada, Bruno de la Torre, Jesus I. Mendieta-Moreno, Adam Matej, Mikulas Matousek, Jiri Brabec, Libor Veis, Timothee Cadart, Martin Kotora, and Pavel Jelinek |
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Mi, 11:00 | O 48.2 | Theoretical studies on surface stabilities of FeCuO2 and CuBi2O4 — •Julian Beßner, Stefanie Bogenrieder, Björn Kirchhoff, and Timo Jacob |
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Mi, 11:15 | O 52.4 | Topical Talk: Modeling and Design of Single-Atom Alloy Catalysts — Raffaele Cheula and •Mie Andersen |
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Mi, 11:45 | O 52.5 | Data-centric approach for uncovering rules to describe the CO2 activation at metal catalysts — •Herzain I. Rivera-Arrieta, Lucas Foppa, and Matthias Scheffler |
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Mi, 11:30 | O 53.4 | A combined G0W0/BSE scheme of characterizing photoexcitations in hydroxylated rutile TiO2(110) — •Savio Laricchia, Andrea Ferretti, Daniele Varsano, and Claudia Cardoso |
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Mi, 12:30 | O 53.7 | Excitonic effects on quadratic optical photoresponse tensors of semiconductors — •Peio Garcia-Goricelaya and Julen Ibañez-Azpiroz |
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Mi, 15:30 | O 54.2 | Does surface adsorption change the reactivity of an organic molecule? — Jack Henry, Philip Blowey, and •Adam Sweetman |
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Mi, 17:15 | O 54.8 | Atomic-scale imaging of the cleaved feldspar microcline (001) surface and its interaction with water — •Luca Lezuo, Andrea Conti, Jan Balajka, Igor Sokolović, Florian Mittendorfer, Michael Schmid, Ulrike Diebold, and Giada Franceschi |
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Mi, 17:30 | O 55.10 | Controlled Formation of Porous 2D Lattices from C3 Symmetric Ph6-Me-Tribenzotriquinacene-OAc3 — •Markus Leisegang, Sinem Toksabay, Andreas Christ, Patrick Härtl, Johannes Krebs, Todd B. Marder, Soumyajyoti Haldar, Stefan Heinze, Matthias Bode, and Anke Krueger |
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Mi, 15:00 | O 56.1 | Te on Pt(111): Structure and Growth of Surface Tellurides and PtxTey Films — Tilman Kißlinger, Alexandra Schewski, Andreas Raabgrund, Hannah Loh, Lutz Hammer, and •M. Alexander Schneider |
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Mi, 15:45 | O 56.4 | Reaction of submonolayer amounts of Ti and Te on Au(111) — •Andreas Raabgrund, Tilman Kisslinger, Lutz Hammer, and M. Alexander Schneider |
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Mi, 17:00 | O 56.9 | Nucleation stage for the oriented growth of tantalum sulfide monolayers on Au(111) — •Thais Chagas, Kai Mehlich, Abdus Samad, Catherine Grover, Daniela Dombrowski, Jiaqi Cai, Udo Schwingenschlögl, and Carsten Busse |
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Mi, 16:30 | O 59.6 | One monolayer of Tl on Ag(111): Hybridization of image-potential states with Tl states — •Sven Schemmelmann, Patrick Härtl, Peter Krüger, Matthias Bode, and Markus Donath |
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Mi, 17:30 | O 59.10 | Exploring polaron stability and defect structures in Li4Ti5O12 (LTO): A combined theoretical and experimental approach — •Yu-Te Chan, Matthias Kick, Cristina Grosu, Christoph Scheurer, and Harald Oberhofer |
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Mi, 15:30 | O 60.3 | Hydrophobic pockets on the hydrophilic In2O3(111) surface — Christian Ritterhoff, •Bernd Meyer, Ulrike Diebold, and Margareta Wagner |
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Mi, 16:15 | O 60.6 | Structure and Reactivity of an Ionic Liquid on Cu(111) investigated by Scanning Probe Microscopy, Photoelectron Spectroscopy and Simulations — Rajan Adhikari, Stephen Massicot, Lukas Fromm, •Simon Jaekel, Timo Talwar, Afra Gezmis, Manuel Meusel, Andreas Bayer, Florian Maier, Andreas Görling, and Hans-Peter Steinrück |
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Mi, 15:15 | O 61.2 | Ab initio embedding approach for carbon defects in hexagonal boron nitride: A new platform to probe environmental screening — •Danis Badrtdinov, Magdalena Grzeszczyk, Alexander Hampel, Cyrus Dreyer, Maciej Koperski, and Malte Rösner |
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Mi, 17:00 | O 61.7 | Calculation of phonon spectra with the FLAPW method using Density Functional Perturbation Theory — •Alexander Neukirchen, Christian-Roman Gerhorst, Gregor Michalicek, Daniel Wortmann, Gustav Bihlmayer, and Stefan Blügel |
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Mi, 18:00 | O 64.3 | DFT study on the ORR mechanism on carbon nitride materials — •Jana Koenigsdorff, Changbin Im, Björn Kirchhoff, and Timo Jacob |
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Mi, 18:00 | O 66.7 | AFM characterization of surface metal oxides with an O-terminated copper tip — •Philipp Wiesener, Bertram Schulze-Lammers, Harald Fuchs, and Harry Mönig |
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Mi, 18:00 | O 67.7 | Comparison of machine learning strategies in the high-throughput exploration of ABO2 delafossites — •Armin Sahinovic, Benjamin Geisler, and Rossitza Pentcheva |
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Mi, 18:00 | O 68.2 | Ab-initio investigations of the order of K+ ions on cleaved muscovite mica — •Andrea Conti, Giada Franceschi, Michael Schmid, Ulrike Diebold, and Florian Mittendorfer |
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Mi, 18:00 | O 68.3 | Vanadium and iron intermixing in honeycomb oxides on Pt(111) and Ru(0001) — •Piotr Wemhoff, Claudine Noguera, Jacek Goniakowski, and Niklas Nilius |
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Mi, 18:00 | O 69.11 | The self-assembly process of helical molecules — Thi N. Ha Nguyen, F. Günther, K. Preis, •J. Kelling, C. Tegenkamp, and S. Gemming |
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Mi, 18:00 | O 69.12 | DFT calculation of the Sad diffusion energy barriers on Ag(100) in the presence of Br coadsorbates — •Sönke Buttenschön and Eckhard Pehlke |
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Do, 11:00 | O 73.3 | Ab initio-based chemisorption and thermodynamic stability of atomic H and O on Pt-Ir alloy surfaces — •Tobias Wittemann, Thorsten Klüner, and Halil Ibrahim Sözen |
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Do, 10:45 | O 74.2 | Designer quantum states in metal-organic frameworks — •Orlando J Silveira, Linghao Yan, Shawulienu Kezilebieke, Benjamin Alldritt, Viliam Vano, Ondřej Krejčí, Jose Lado, Adam S Foster, and Peter Liljeroth |
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Do, 12:15 | O 74.8 | Relaxation mechanisms for in-plane heterostructures of transition metal dichalcogenide monolayers — •Kai Mehlich, Francis H. Davis, Thais Chagas, Daniela Dombrowski, Daniel Weber, Catherine Grover, Arkady Krasheninnikov, and Carsten Busse |
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Do, 11:15 | O 78.4 | Exploration of IrO2 electrocatalyst deactivation via machine learning potentials — •Hao Wan, Hendrik Heenen, Simon Wengert, Christoph Scheurer, and Karsten Reuter |
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Do, 10:30 | O 79.1 | Nailing down charge-density-wave phase-transition temperatures with downfolding approaches — •Arne Schobert, Jan Berges, Michael Sentef, Erik van Loon, Sergey Brener, Mariana Rossi, and Tim Wehling |
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Do, 11:00 | O 79.3 | Topical Talk: New Opportunities for First Principles Simulations of Thousands of Atoms Using Linear Scaling Density Functional Theory — •Laura Ratcliff |
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Do, 15:00 | O 81.1 | Adsorption of phosphonic acids on Fe3O4 (001) surfaces - a DFT study — Wernfried Mayr-Schmölzer, Johann Fleischhaker, Somak Banerjee, Kai Sellschopp, and •Gregor Vonbun-Feldbauer |
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Do, 16:45 | O 81.8 | Methanol and water compete for the same adsorption sites on In2O3(111) — Chiara Wagner, Andreas Ziegler, Michael Schmid, Bernd Meyer, Ulrike Diebold, and •Margareta Wagner |
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Do, 17:15 | O 81.10 | Identification of Intermediates in the Reaction Pathway of SO2 on the CaO surface: From Physisorption to Sulfite to Sulfate — •Nils Schewe, Farahnaz Maleki, Giovanni Di Liberto, Hicham Idriss, Gianfranco Pacchioni, and Christoph Wöll |
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Do, 16:00 | O 82.5 | Formation model of AlF3 intercalated aggregates on HOPG surfaces for rechargeable battery applications — •Sindy Rodríguez Sotelo, Adriana Candia, Igor Stanković, Mario Passeggi Jr., and Gustavo Ruano |
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Do, 15:45 | O 83.3 | Description of High Garmonic Generation in Quantum Dots using a Tight-Binding approach — •Martin Thümmler, Alexander Croy, Stefanie Gräfe, and Ulf Peschel |
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Do, 16:00 | O 84.4 | FAIR Data Infrastructure for Computation: Advanced many-body methods. — •José M. Pizarro, Nathan Daelman, Joseph F. Rudzinski, Luca M. Ghiringhelli, Roser Valentí, Silvana Botti, and Claudia Draxl |
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Do, 17:45 | O 84.9 | FAIR Data Infrastructure for Computation: Standardize lattice model definitions — •Jonas Schwab, José M. Pizarro, Florian Goth, Jefferson Stafusa E. Portela, Luca M. Ghiringhelli, and Fakher F. Assaad |
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Do, 17:00 | O 85.9 | Revisiting the Strongly Correlated Si-terminated 3C-SiC(100)-p(2×1) Surface with Density- and Wave Function-Based Methods — •Niklas Thoben and Thorsten Klüner |
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Do, 17:15 | O 87.8 | The (2x1) reconstruction of calcite(104) — Jonas Heggemann, Yashasvi Ranawat, Ondřej Krejčí, Adam S. Foster, and •Philipp Rahe |
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Fr, 11:15 | O 92.4 | The dependence of structure on thickness of NiO(100) films on Ag(100) studied by IV-LEED — •Jan Lachnitt, Shuvankar Das, Krishnakumar S. R. Menon, Suman Mandal, and Jan I. Flege |
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Fr, 11:45 | O 93.6 | Determining the stability and catalytic formation of graphene on liquid Cu using machine-learning potentials — •Hao Gao, Valentina Belova, Maciej Jankowski, Hendrik H. Heenen, Gilles Renaud, and Karsten Reuter |
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Fr, 11:30 | O 94.5 | Shift current in the Haldane model: analytic and numerical evaluation — •Javier Sivianes Castaño and Julen Ibañez Azpiroz |
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Fr, 12:15 | O 95.10 | FAIR Data Infrastructure for Computation: Mapping out the Space of Density Functionals — •Nathan Daelman, Joseph F. Rudzinski, José M. Pizarro, Luca M. Ghiringhelli, Miguel A. L. Marques, Silvana Botti, and Claudia Draxl |
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Fr, 11:00 | O 97.3 | Real-space imaging σ-holes and π-holes: a source of electrostatically driven non-covalent interactions — Benjamin Mallada, Martin Ondracek, Aurelio Gallardo, •Bruno de la Torre, and Pavel Jelinek |
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Mo, 12:00 | TT 6.10 | Field-tunable inverted band gap in GdPtBi: A magneto-optical study — •S. Polatkan, E. Uykur, A. V. Pronin, M. Orlita, I. Mohelsky, J. Wyzula, C. Shekhar, C. Felser, and M. Dressel |
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Mo, 15:00 | TT 9.1 | Quantum oscillations in heavy-fermion ferromagnet YbNi4P2 over many Zeeman induced Lifshitz transitions — •William Broad, Sven Friedemann, Owen Moulding, Takaki Muramatsu, Kristin Kliemt, and Cornelius Krellner |
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Di, 09:30 | TT 21.1 | Revealing electronic correlations in YNi2B2C using photoemission spectroscopy — •Aki Pulkkinen, Geoffroy Kremer, Vladimir Strocov, Frank Weber, Ján Minár, and Claude Monney |
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Di, 10:30 | TT 21.5 | DFT with corrections for an efficient and accurate description of strong electron correlations in NiO — •Julian Gebhardt and Christian Elsässer |
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Di, 11:30 | TT 21.9 | Calculation of atomic forces for correlated materials, preliminary results — •Dorota Gotfryd, Robinson Outerovitch, Marc Torrent, Ambroise van Roekeghem, and Bernard Amadon |
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Di, 09:30 | TT 23.1 | Broadband optical investigations of the CDW state in Kagome metals AV3Sb5 (A = K, Rb, Cs) — •E. Uykur, M. Wenzel, B.R. Ortiz, S.D. Wilson, S. Winnerl, M. Dressel, and A. A. Tsirlin |
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Mi, 09:30 | TT 28.1 | Fermi surface study of the putative spin-triplet superconductor UTe2 — •Alexander Eaton, Theodore Weinberger, Zheyu Wu, Alexander Hickey, Nicholas Popiel, and Michal Valiska |
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Mi, 10:00 | TT 29.3 | Weakly coupled triangles forming a star lattice in an organic-inorganic copper sulfate — •Oleg Janson, Ulrich K. Rößler, and Hajime Ishikawa |
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Mi, 12:00 | TT 34.3 | Superconductivity of CaKFe4As4 under anisotropic strains — B. Zúñiga Céspedes, A. Valadkhani, S. Mandloi, M. Xu, J. Schmidt, S. L. Bud’ko, P. C. Canfield, A. P. Mackenzie, R. Valentí, and •E. Gati |
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Mi, 16:00 | TT 35.3 | Hauptvortrag: Light-driven phenomena in two-dimensional and correlated quantum materials — •Angel Rubio |
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Mi, 17:45 | TT 37.11 | Tuning van Hove singularities in strontium ruthenate with isovalent Barium doping — •Caitlin I O’Neil, Maximillian T Pelly, Ben Gade, Alexandra S Gibbs, and Andreas W Rost |
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Mi, 15:00 | TT 43.15 | Basis dependence of the Mott transition in Ba2IrO4 within Dynamical Mean Field Theory — •Francesco Cassol, Léo Gaspard, Cyril Martins, Michele Casula, and Benjamin Lenz |
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Mi, 15:00 | TT 43.18 | Symmetries and independent parameters of Coulomb matrix elements — •Coraline Letouzé, Guillaume Radtke, Benjamin Lenz, and Christian Brouder |
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Do, 12:15 | TT 44.6 | Nickelate superconductors: One-band Hubbard model plus decoupled A pocket picture — •Karsten Held, Motoharu Kitatani, Liang Si, and Paul Worm |
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Do, 15:00 | TT 50.1 | Fermi liquid on the verge of antiferromagnetism: Non-local correlations in bulk LaNiO3 as seen by SX-ARPES — •Johannes Falke, Cheng-En Liu, Keng-Yung Lin, Chang-Yang Kuo, Hanjie Guo, Alexander Komarek, Chun-Fu Chang, Philipp Hansmann, and Liu Hao Tjeng |
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Do, 16:15 | TT 50.6 | Magnetic interactions in InNiO3 compared to RNiO3 — •Alexander Yaresko, Graham McNally, Minu Kim, and Hidenori Takagi |
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Do, 16:45 | TT 51.7 | Lifshitz transition at the onset of superconductivity from mismatched nesting in TiSe2 — •Roemer Hinlopen, Owen Moulding, Felix Flicker, Charles Sayers, Enrico Da Como, Jasper van Wezel, and Sven Friedemann |
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Do, 15:00 | TT 58.24 | Study of the magnetocalotic effect in [Ni(C4H3O4)2(H2O)4] - A Potential Realization of a Spin-1 Spatially Anisotropic Square Lattice with Ferromagnetic Interactions — •Petro Danylchenko, Róbert Tarasenko, Erik Čižmár, Vladimír Tkáč, Alžbeta Orendáčová, and Martin Orendáč |