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Fakultät für Physik, Theoretische Physik
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Lotharstr. 1, 47057
47057 Duisburg
47057 Duisburg
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ME 123
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Leiter, Arbeitsgruppe Prof. Pentcheva
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Gruppe der Hochschullehrerinnen und Hochschullehrer, Fakultätsrat Physik
Aktuelle Veranstaltungen
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SoSe 2025
- Electrodynamics for Energy Science
- Project: Theoretical surface physics: electronic structure theory - Projekt zu Theoretische Oberflächenphysik: Elektronenstrukturtheorie
- Advanced topics in modelling quantum and energy materials
- Exercise Group - Electrodynamics for Energy Science
- Theoretical surface physics: electronic structure theory - Theoretische Oberflächenphysik: Elektronenstrukturtheorie
Vergangene Veranstaltungen (max. 10)
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WiSe 2024
- Computergestützte Materialwissenschaft: Grenzflächeninduzierte Phänomene
- Advanced Seminar Theoretical Physics (Scientific Presentation)
- Quantum Mechanics for Energy Science
- Preparation Course - Advanced Seminar Theoretical Physics
- Rehearsal für Prof. Pentcheva
- Ringvorlesung Thermoelektrik
- Quantum Mechanics for Energy Science - Physik
- Quantum Mechanics for Energy Science - Nachprüfung Physik
- Besprechung Prof. Pentcheva
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SoSe 2024
Die folgenden Publikationen sind in der Online-Universitätsbibliographie der Universität Duisburg-Essen verzeichnet. Weitere Informationen finden Sie gegebenenfalls auch auf den persönlichen Webseiten der Person.
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Concerted Mechanism of Carrier Dynamics in Laser-Excited Fen/(MgO)m(001) Heterostructures from Real-Time Time-Dependent DFTIn: Advanced Theory and Simulations , Jg. 7 2024 , Nr. 1 , 2300319DOI (Open Access)
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Electronic and optical properties of the fully and partially inverse CoFe2 O4 spinel from first principles calculations including many-body effectsIn: Physical Review B , Jg. 109 2024 , Nr. 19 , 195172DOI, Online Volltext (Open Access)
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Evidence of antiferromagnetism in ultrathin metallic (111)-oriented LaNiO3 filmsIn: Physical Review Materials , Jg. 8 2024 , Nr. 12 , 124406
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Tuning the carrier localization, magnetic and thermoelectric properties of ultrathin (LaNiO 3−δ )1/(LaAlO 3 )1 (001) superlattices by oxygen vacanciesIn: Physical Review Research , Jg. 6 2024 , 013189DOI, Online Volltext (Open Access)
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Crystal-facet-dependent surface transformation dictates the oxygen evolution reaction activity in lanthanum nickelateIn: Nature Communications , Jg. 14 2023 , Nr. 1 , 8284DOI, Online Volltext (Open Access)
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Facet-Dependent Intrinsic Activity of Single Co3O4 Nanoparticles for Oxygen Evolution ReactionIn: Advanced Functional Materials , Jg. 33 2023 , Nr. 1 , 2210945DOI (Open Access)
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High Chern numbers in a perovskite-derived dice lattice (LaXO₃)₃/(LaAlO₃)₃(111) with X = Ti, Mn and CoIn: Scientific Reports , Jg. 13 2023 , Nr. 1 , 10615DOI, Online Volltext (Open Access)
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Nature of excitons in the Ti L and O K edges of x-ray absorption spectra in bulk SrTiO3 from a combined first principles and many-body theory approachIn: Physical Review Research , Jg. 5 2023 , Nr. 1 , 013199DOI, Online Volltext (Open Access)
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Nature of the magnetic coupling in infinite-layer nickelates versus cupratesIn: Physical Review Materials , Jg. 7 2023 , Nr. 11 , 114803DOI, Online Volltext (Open Access)
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Resolving the polar interface of infinite-layer nickelate thin filmsIn: Nature Materials 2023 , Nr. 22 , S. 4DOI, Online Volltext (Open Access)
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Spatio-Temporal Electron Propagation Dynamics in Au/Fe/MgO(001) in Nonequilibrium : Revealing Single Scattering Events and the Ballistic LimitIn: PRX Energy , Jg. 2 2023 , Nr. 4 , 043009DOI (Open Access)
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Anisotropic carrier dynamics in a laser-excited Fe1/(MgO)3(001) heterostructure from real-time time-dependent density functional theoryIn: Physical Review B , Jg. 105 2022 , Nr. 24 , 245103Online Volltext, DOI (Open Access)
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Concomitant appearance of conductivity and superconductivity in (111) LaAlO₃/SrTiO₃ interface with metal cappingIn: Physical Review Materials , Jg. 6 2022 , Nr. 4 , 044802DOI, Online Volltext (Open Access)
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Coupling of electronic and structural degrees of freedom in vanadate superlatticesIn: Physical Review B , Jg. 105 2022 , Nr. 16 , 165117DOI, Online Volltext (Open Access)
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Metal-insulator transition and robust thermoelectricity via strain-tuned interplay between structural and electronic properties in (SrVO3)1/(SrTiO3)1(001) superlatticesIn: Physical Review Research , Jg. 4 2022 , Nr. 3 , 033013DOI, Online Volltext (Open Access)
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Orbital selective switching of ferromagnetism in an oxide quasi two-dimensional electron gasIn: npj Quantum Materials , Jg. 7 2022 , Nr. 1 , 41DOI, Online Volltext (Open Access)
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Oxygen vacancy formation and electronic reconstruction in strained LaNiO3 and LaNiO3/LaAlO3 superlatticesIn: Physical Review B , Jg. 106 2022 , Nr. 15 , 155139DOI, Online Volltext (Open Access)
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Temperature-dependent spin-resolved electronic structure of EuO thin filmsIn: Physical Review B , Jg. 106 2022 , Nr. 5 , 054424DOI, Online Volltext (Open Access)
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Tuning the Thermoelectric Properties of Transition Metal Oxide Thin Films and Superlattices on the Quantum ScaleIn: Physica Status Solidi (B): Basic Solid State Physics , Jg. 259 2022 , Nr. 5, Special issue: From Electronic Correlations to Functionality , 2100270DOI (Open Access)
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Angular dependence of Hall effect and magnetoresistance in SrRuO3- SrIrO3 heterostructuresIn: Physical Review B , Jg. 103 2021 , Nr. 21 , 214430DOI, Online Volltext (Open Access)
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Chern insulating phases and thermoelectric properties of EuO/MgO(001) superlatticesIn: Physical Review B , Jg. 103 2021 , Nr. 4 , S. 045135DOI, Online Volltext (Open Access)
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Correlated interface electron gas in infinite-layer nickelate versus cuprate films on SrTiO3(001)In: Physical Review Research , Jg. 3 2021 , Nr. 1 , 013261DOI, Online Volltext (Open Access)
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Effect of lattice excitations on transient near-edge x-ray absorption spectroscopyIn: Physical Review B , Jg. 104 2021 , Nr. 14 , 144302DOI, Online Volltext (Open Access)
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Electronic reconstruction and charge transfer in strained Sr2CoIrO6 double perovskiteIn: Physical Review B , Jg. 104 2021 , Nr. 20 , 205126DOI, Online Volltext (Open Access)
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Influence of fe and ni doping on the oer performance at the co3o4(001) surface : Insights from DFT+u calculationsIn: ACS Catalysis , Jg. 11 2021 , Nr. 9 , S. 5601 - 5613
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Influence of the particle size on selective 2-propanol gas-phase oxidation over Co3O4 nanospheresIn: Catalysis Science and Technology , Jg. 11 2021 , Nr. 23 , S. 7552 - 7562
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Orbital engineering in YVO3-LaAl O3 superlatticesIn: Physical Review B , Jg. 104 2021 , Nr. 12 , L121102DOI (Open Access)
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Supercomputing for energy conversion and catalysis applications : Modelling and understanding the catalytic activity of transition metal oxide surfaces using high-performance computer simulationsIn: Unikate: Berichte aus Forschung und Lehre 2021 , Nr. 57: Katalyse : Alles andere als oberflächlich , S. 103 - 110DOI, Online Volltext (Open Access)
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Surface oxygen Vacancies on Reduced Co3O4(100): Superoxide Formation and Ultra-Low-Temperature CO OxidationIn: Angewandte Chemie International Edition , Jg. 60 2021 , Nr. 30 , S. 16514 - 16520DOI (Open Access)
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Synergistic Effects of Co and Fe on the Oxygen Evolution Reaction Activity of LaCoₓFe₁−ₓO₃In: Chemistry - A European Journal , Jg. 27 2021 , Nr. 68 , S. 17145 - 17158DOI (Open Access)
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Theoretical description of optical and X-ray absorption spectra of MgO including many-body effectsIn: Physical Review B , Jg. 103 2021 , Nr. 19 , 195128DOI, Online Volltext (Open Access)
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Two-dimensional electron gas at the (001) surface of ferromagnetic EuTiO3In: Physical Review Research , Jg. 3 2021 , Nr. 4 , L042038DOI, Online Volltext (Open Access)
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Competition of defect ordering and site disproportionation in strained LaCoO₃ on SrTiO₃(001)In: Physical Review B , Jg. 101 2020 , Nr. 16 , S. 165108DOI, Online Volltext (Open Access)
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Extreme tensile strain states in La₀.₇Ca₀.₃MnO₃ membranesIn: Science , Jg. 368 2020 , Nr. 6486 , S. 71 - 76DOI (Open Access)
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Fundamental difference in the electronic reconstruction of infinite-layer versus perovskite neodymium nickelate films on SrTiO₃ (001)In: Physical Review B , Jg. 102 2020 , Nr. 2 , 020502DOI, Online Volltext (Open Access)
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How photocorrosion can trick you : A detailed study on low-bandgap Li doped CuO photocathodes for solar hydrogen productionIn: Nanoscale , Jg. 12 2020 , Nr. 14 , S. 7766 - 7775
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Influence of 3d, 4d, and 5d dopants on the oxygen evolution reaction at α-Fe₂O₃(0001) under dark and illumination conditionsIn: The Journal of Chemical Physics (JCP) , Jg. 152 2020 , Nr. 12 , S. 124709
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Interface-related magnetic and vibrational properties in Fe/MgO heterostructures from nuclear resonant spectroscopy and first-principles calculationsIn: Physical Review Materials , Jg. 4 2020 , Nr. 4 , 044402Online Volltext, DOI (Open Access)
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Single-layer Janus black arsenic-phosphorus (b-AsP) : Optical dichroism, anisotropic vibrational, thermal, and elastic propertiesIn: Physical Review B , Jg. 101 2020 , Nr. 13 , S. 134102DOI (Open Access)
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Sn-Doped Hematite for Photoelectrochemical Water Splitting : The Effect of Sn ConcentrationIn: Zeitschrift für Physikalische Chemie , Jg. 234 2020 , Nr. 4 , S. 683 - 698DOI (Open Access)
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Chern and Z2 topological insulating phases in perovskite-derived 4d and 5d oxide buckled honeycomb latticesIn: Scientific Reports , Jg. 9 2019 , S. 17306Online Volltext, DOI (Open Access)
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Dynamics of optical excitations in a Fe/MgO(001) heterostructure from time-dependent density functional theoryIn: Physical Review B , Jg. 99 2019 , Nr. 19 , S. 195104DOI, Online Volltext (Open Access)
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Effect of confinement and octahedral rotations on the electronic, magnetic, and thermoelectric properties of correlated SrX O3/SrTiO3(001) superlattices (X= V, Cr, or Mn)In: Physical Review B , Jg. 100 2019 , Nr. 16 , 165126
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Electronic Structure of a Graphene-like Artificial Crystal of NdNiO₃In: Nano Letters , Jg. 19 2019 , Nr. 11 , S. 8311 - 8317
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Inducing n - And p -Type Thermoelectricity in Oxide Superlattices by Strain Tuning of Orbital-Selective Transport ResonancesIn: Physical Review Applied , Jg. 11 2019 , Nr. 4 , S. 044047DOI, Online Volltext (Open Access)
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Interaction-driven spin-orbit effects and Chern insulating phases in corundum-based 4d and 5d oxide honeycomb latticesIn: Journal of Physics and Chemistry of Solids , Jg. 128 2019 , S. 301 - 309DOI, Online Volltext (Open Access)
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Large thermopower anisotropy in PdCoO2 thin filmsIn: Physical Review Materials , Jg. 3 2019 , Nr. 8 , 085403
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Microscopic nonequilibrium energy transfer dynamics in a photoexcited metal/insulator heterostructureIn: Physical Review B , Jg. 100 2019 , Nr. 17 , 174301DOI, Online Volltext (Open Access)
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Role of the exchange-correlation functional on the structural, electronic, and optical properties of cubic and tetragonal SrTiO3 including many-body effectsIn: Physical Review Materials , Jg. 3 2019 , Nr. 6 , S. 065004DOI, Online Volltext (Open Access)
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Selective 2-Propanol Oxidation over Unsupported Co₃O₄ Spinel Nanoparticles : Mechanistic Insights into Aerobic Oxidation of AlcoholsIn: ACS Catalysis , Jg. 9 2019 , Nr. 7 , S. 5974 - 5985DOI, Online Volltext (Open Access)
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Three-dimensional character of the Fermi surface in ultrathin LaTiO₃/SrTiO₃ heterostructuresIn: Physical Review B , Jg. 99 2019 , Nr. 11 , 115126DOI (Open Access)
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Viewpoint: Atomic-Scale Design Protocols toward Energy, Electronic, Catalysis, and Sensing ApplicationsIn: Inorganic Chemistry , Jg. 58 2019 , Nr. 22 , S. 14939 - 14980
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Confinement- and strain-induced enhancement of thermoelectric properties in LaNiO3/LaAlO3(001) superlatticesIn: Physical Review Materials , Jg. 2 2018 , Nr. 5 , 055403DOI, Online Volltext (Open Access)
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Confinement-driven electronic and topological phases in corundum-derived 3d-oxide honeycomb latticesIn: Physical Review B , Jg. 97 2018 , Nr. 3 , 035126DOI, Online Volltext (Open Access)
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Design of Chern insulating phases in honeycomb latticesIn: Physica C: Superconductivity and its Applications , Jg. 549 2018 , S. 99 - 101DOI, Online Volltext (Open Access)
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Digital modulation of the nickel valence state in a cuprate-nickelate heterostructureIn: Physical Review Materials , Jg. 2 2018 , Nr. 3 , S. 035001DOI, Online Volltext (Open Access)
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Modulations in martensitic Heusler alloys originate from nanotwin orderingIn: Scientific Reports , Jg. 8 2018 , Nr. 1 , S. 8489DOI (Open Access)
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Nonzero Berry phase in quantum oscillations from giant Rashba-type spin splitting in LaTiO3/SrTiO3 heterostructures.In: Nature Communications , Jg. 9 2018 , Nr. 1 , S. 1458DOI (Open Access)
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Surface Termination and Composition Control of Activity of the CoₓNi₁₋ ₓFe₂O₄(001) Surface for Water Oxidation : Insights from DFT+ U CalculationsIn: ACS Catalysis , Jg. 8 2018 , Nr. 12 , S. 11773 - 11782
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The role of composition of uniform and highly dispersed cobalt vanadium iron spinel nanocrystals for oxygen electrocatalysisIn: ACS Catalysis , Jg. 8 2018 , S. 1259 - 1267DOI, Online Volltext (Open Access)
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Unexpected termination switching and polarity compensation in LaAlO₃/SrTiO₃ heterostructuresIn: Physical Review Materials , Jg. 2 2018 , Nr. 11 , 112001DOI, Online Volltext (Open Access)
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Why Tin-Doping Enhances the Efficiency of Hematite Photoanodes for Water Splitting : The Full PictureIn: Advanced Functional Materials , Jg. 28 2018 , Nr. 52 , S. 1804472
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Design of n- and p-type oxide thermoelectrics in LaNiO3/SrTiO3(001) superlattices exploiting interface polarityIn: Physical Review B , Jg. 95 2017 , Nr. 12 , S. 125301DOI, Online Volltext (Open Access)
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Neue Materialien errechnen : HPC in der Vorhersage neuartiger elektronischer und magnetischer Eigenschaften auf der Nanoskala mittels atomistischer quantenmechanischer SimulationenIn: Unikate: Berichte aus Forschung und Lehre 2017 , Nr. 50: Natur-, Ingenieur- und Wirtschaftswissenschaften – High-Performance und Cloud Computing , S. 86 - 97DOI, Online Volltext (Open Access)
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Ordering tendencies and electronic properties in quaternary Heusler derivativesIn: Physical Review B , Jg. 96 2017 , Nr. 16 , S. 165131DOI (Open Access)
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Rock Salt Ni/Co Oxides with Unusual Nanoscale-Stabilized Composition as Water Splitting ElectrocatalystsIn: Advanced Functional Materials , Jg. 27 2017 , Nr. 8 , S. 1605121
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Role of Composition and Size of Cobalt Ferrite Nanocrystals in the Oxygen Evolution ReactionIn: ChemCatChem , Jg. 9 2017 , Nr. 15 , S. 2988 - 2995DOI, Online Volltext (Open Access)
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Wide gap Chern Mott insulating phases achieved by designIn: npj Quantum Materials , Jg. 2 2017 , 4DOI (Open Access)
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Depth-Resolved Composition and Electronic Structure of Buried Layers and Interfaces in a LaNiO3/SrTiO3 Superlattice from Soft- and Hard- X-ray Standing-Wave Angle-Resolved PhotoemissionIn: Journal of Electron Spectroscopy and Related Phenomena , Jg. 211 2016 , S. 70 - 81DOI, Online Volltext (Open Access)
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Design of Chern and Mott insulators in buckled 3d oxide honeycomb latticesIn: Physical Review B , Jg. 93 2016 , S. 165145
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High Thermopower with Metallic Conductivity in p-Type Li-Substituted PbPdO2In: Chemistry of Materials , Jg. 28, 2016 2016 , Nr. 10 , S. 3367 - 3373
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Impact of lattice dynamics on the phase stability of metamagnetic FeRh : Bulk and thin filmsIn: Physical Review B , Jg. 94 2016 , Nr. 17 , S. 174435DOI (Open Access)
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Mott Electrons in an Artificial Graphenelike Crystal of Rare-Earth NickelateIn: Physical Review Letters , Jg. 116 2016 , Nr. 05 , Art. no. 056801
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Tailoring magnetic frustration in strained epitaxial FeRh filmsIn: Physical Review B , Jg. 93 2016 , Nr. 10 , S. 104416DOI, Online Volltext (Open Access)
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The 2016 oxide electronic materials and oxide interfaces roadmapIn: Journal of Physics D: Applied Physics , Jg. 49 2016 , Nr. 43 , S. 433001DOI (Open Access)
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Control of orbital reconstruction in (LaAlO3)M/(SrTiO3)N(001) quantum wells by strain and confinementIn: Scientific Reports , Jg. 5 2015 , S. 7909DOI (Open Access)
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Electrostatic doping as a source for robust ferromagnetism at the interface between antiferromagnetic cobalt oxidesIn: Scientific Reports , Jg. 5 2015 , S. 7997DOI (Open Access)
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Impact of strain-induced electronic topological transition on the thermoelectric properties of PtCoO2 and PdCoO2In: Physical Review B: Condensed matter and materials physics , Jg. 92 2015 , Nr. 23 , S. 235140DOI, Online Volltext (Open Access)
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Insights into the structural, electronic, and magnetic properties of Fe2−x Ti x O3/Fe2O3 thin films with x = 0.44 grown on Al2O3 (0001)In: Journal of Materials Science , Jg. 50 2015 , Nr. 1 , S. 122 - 137
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Confinement-driven transitions between topological and Mott phases in (LaNiO3)N/(LaAlO3)M(111) superlatticesIn: Physical Review B: Condensed matter and materials physics , Jg. 89 2014 , Nr. 12 , S. 121110DOI, Online Volltext (Open Access)
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Suppression of the critical thickness threshold for conductivity at the LaAlO3/SrTiO3 interfaceIn: Nature Communications , Jg. 5 2014 , S. 4291
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DFT+U study of arsenate adsorption on FeOOH surfaces : evidence for competing binding mechanismsIn: Journal of Physical Chemistry C: Nanomaterials and Interfaces , Jg. 117 2013 , Nr. 30 , S. 15571 - 15582
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Massive symmetry breaking in LaAlO3/SrTiO3(111) quantum wells : a three-orbital, strongly correlated generalization of grapheneIn: Physical Review Letters , Jg. 111 2013 , Nr. 12 , Art. no. 126804
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Momentum-resolved electronic structure at a buried interface from soft X-ray standing-wave angle-resolved photoemissionIn: EPL (Europhysics Letters) , Jg. 104 2013 , Nr. 1 , Art. no. 17004
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Probing the surface phase diagram of Fe3O4(001) towards the Fe-rich limit: Evidence for progressive reduction of the surfaceIn: Physical Review B: Condensed matter and materials physics , Jg. 87 2013 , Nr. 19 , Art. no. 195410
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Symmetrization driven spin transition in ε-FeOOH at high pressureIn: Earth and Planetary Science Letters , Jg. 379 2013 , S. 49 - 55
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X-ray Photoemission and Density Functional Theory Study of the Interaction of Water Vapor with the Fe3O4(001) Surface at Near-Ambient ConditionsIn: Journal of Physical Chemistry C: Nanomaterials and Interfaces , Jg. 117 2013 , Nr. 6 , S. 2719 - 2733
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Density functional theory study of water adsorption on FeOOH surfacesIn: Surface Science , Jg. 606 2012 , Nr. 21 - 22 , S. 1623 - 1632
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Hydrogen adsorption and site-selective reduction of the Fe3O4(001) surface : insights from first principlesIn: Journal of Physical Chemistry C: Nanomaterials and Interfaces , Jg. 116 2012 , Nr. 31 , S. 16447 - 16453
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Termination control of electronic phases in oxide thin films and interfaces : LaAlO₃/SrTiO₃(001)In: Philosophical Transactions of the Royal Society of London A: Mathematical, Physical and Engineering Sciences , Jg. 370 2012 , Nr. 1977 , S. 4904 - 4926
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Tuning the two-dimensional electron gas at the LaAlO3/SrTiO3(001) interface by metallic contactsIn: Physical Review B: Condensed matter and materials physics , Jg. 85 2012 , Nr. 12 , Art. no. 125404
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Confinement-induced metal-to-insulator transition in strained LaNiO3/LaAlO3 superlatticesIn: Physical Review B: Condensed matter and materials physics , Jg. 84 2011 , Nr. 19
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Energetic stability and magnetic coupling in (Cr1−xFex)2O3 : evidence for a ferrimagnetic ilmenite-type superlattice from first principlesIn: Physical Review B: Condensed matter and materials physics , Jg. 83 2011 , Nr. 21 , Art. no. 214424
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Orbital control in strained ultra-thin LaNiO3/LaAlO3 superlatticesIn: EPL (Europhysics Letters) , Jg. 96 2011 , Nr. 5 , Art. no. 57004 (5 pp)
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Resistive memory switching in layered oxides : AnBnO3n+2 perovskite derivatives and Bi2Sr2CaCu2O8+δ high-Tc superconductorIn: Physica Status Solidi (A) - Applications and Materials Science , Jg. 208 2011 , Nr. 2 , S. 284 - 299
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Ab initio electronic structures of rhombohedral and cubic HgXO3 (X = Ti, Pb)In: Journal of Physics: Condensed Matter , Jg. 22 2010 , Nr. 4 , 045504
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Coverage-dependent adsorption mode of water on Fe3O4(001) : insights from first principles calculationsIn: Journal of Physical Chemistry C: Nanomaterials and Interfaces , Jg. 114 2010 , Nr. 25 , S. 11148 - 11156
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Electronic phenomena at complex oxide interfaces : insights from first principlesIn: Journal of Physics: Condensed Matter , Jg. 22 2010 , Nr. 4 , 043001
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Magnetic coupling parameters at an oxide-oxide interface from first principles : Fe2O3-FeTiO3In: Physical Review B: Condensed matter and materials physics , Jg. 81 2010 , Nr. 21 , Art. no. 214432
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Parallel electron-hole bilayer conductivity from electronic interface reconstructionIn: Physical Review Letters , Jg. 104 2010 , Nr. 16 , Art. no. 166804
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Semiconductor–half metal transition at the Fe 3 O 4 (001) surface upon hydrogen adsorptionIn: Physical Review B: Condensed matter and materials physics , Jg. 82 2010 , Nr. 12 , Art. no. 125413
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Avoiding the polarization catastrophe in LaAlO3 overlayers on SrTiO3(001) through polar distortionIn: Physical Review Letters , Jg. 102 2009 , Nr. 10 , Art. no. 107602
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Effect of strain on the stability and electronic properties of ferrimagnetic Fe2−xTixO3Fe2−xTixO3 heterostructures from correlated band theoryIn: Journal of Applied Physics , Jg. 106 2009 , Nr. 07 , S. 73912
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First principles study of magnetism in divalent Eu perovskitesIn: Journal of Applied Physics , Jg. 105 2009 , Nr. 5 , S. 053905
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Partial dissociation of water on Fe3O4(001) : adsorbate induced charge and orbital orderIn: Physical Review Letters , Jg. 103 2009 , Nr. 17 , Art. no. 176102
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Pressure-induced structural and electronic transitions in FeOOH from first principlesIn: Physical Review B: Condensed matter and materials physics , Jg. 80 2009 , Nr. 20 , Art. no. 205116
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A combined DFT/LEED-approach for complex oxide surface structure determination : Fe3O4(0 0 1)In: Surface Science , Jg. 602 2008 , Nr. 7 , S. 1299 - 1305
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Interface magnetism in Fe2O3/FeTiO3 heterostructuresIn: Physical Review B: Condensed matter and materials physics , Jg. 77 2008 , Nr. 17 , Art. no. 172405
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Ionic relaxation contribution to the electronic reconstruction at the n-type LaAlO3/SrTiO3 interfaceIn: Physical Review B: Condensed matter and materials physics , Jg. 78 2008 , Nr. 20 , Art. no. 205106
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Spin-Resolved Photelectron Spectroscopy on Fe3O4 - revisitedIn: Journal of Physics: Condensed Matter , Jg. 20 2008 , Nr. 14 , 142201
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Correlation-driven charge order at the interface between a mott and a band insulatorIn: Physical Review Letters , Jg. 99 2007 , Nr. 01 , Art. no. 016802
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Electronic structure and magnetism of EuTiO3 : A first-principles studyIn: Journal of Physics: Condensed Matter , Jg. 19 2007 , Nr. 40 , 406217
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Magnetite : A search for the half-metallic stateIn: Journal of Physics: Condensed Matter , Jg. 19 2007 , Nr. 31 , 315217
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Charge localization or itineracy at LaAlO3∕SrTiO3 interfaces : hole polarons, oxygen vacancies, and mobile electronsIn: Physical Review B: Condensed matter and materials physics , Jg. 74 2006 , Nr. 3 , Art. no. 035112
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Predicting the stability and properties of mineral surfaces at ambient pressureIn: Innovatives Supercomputing in Deutschland : inSiDE , Jg. 4 2006 , Nr. 1 , S. 14
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Ab initio study of microscopic processes in the growth of Co on Cu(001)In: Applied physics. A, Materials science & processing. Applied physics / A , Jg. 80 2005 , Nr. 5 , S. 971 - 975
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Jahn-Teller stabilization of a “polar” metal oxide surface : Fe3O4(001)In: Physical Review Letters , Jg. 94 2005 , Nr. 12 , Art. no. 126101
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Surface electronic structure of the Fe3O4(100) : evidence of a half-metal to metal transitionIn: Physical Review B: Condensed matter and materials physics , Jg. 72 2005 , Nr. 10 , Art. no. 104436
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Non-arrhenius behavior of the island density in metal heteroepitaxy : Co on Cu(001)In: Physical Review Letters , Jg. 90 2003 , Nr. 07 , Art. no. 076101
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Initial adsorption of Co on Cu(001) : a first-principles investigationIn: Physical Review B: Condensed matter and materials physics , Jg. 65 2002 , Nr. 15 , Art. no. 155418
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Stable and metastable structures of Co on Cu(001) : an ab initio studyIn: Physical Review B: Condensed matter and materials physics , Jg. 61 2000 , Nr. 3 , Art. no. 2211
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Atomic exchange processes and bimodal initial growth of Co/Cu(001)In: Physical Review B: Condensed matter and materials physics , Jg. 60 1999 , Nr. 20 , S. 14382 - 14386
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Origin of interface magnetism in Fe2O3/FeTiO3 heterostructuresIn: High Performance Computing in Science and Engineering, Garching/Munich 2009: Transactions of the Fourth Joint HLRB and KONWIHR Review and Results Workshop, Dec. 8-9, 2009, Leibniz Supercomputing Centre, Garching/Munich, Germany / Wagner, Siegfried (Hrsg.) 2010 , S. 565 - 574
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Compensation mechanisms and functionality of transition metal oxide surfaces and interfaces : a density functional theory studyIn: High Performance Computing in Science and Engineering, Garching/Munich 2007: Transactions of the Third Joint HLRB and KONWIHR Status and Result Workshop, Dec. 3–4, 2007, Leibniz Supercomputing Centre, Garching/Munich, Germany / High Performance Computing in Science and Engineering, Garching/Munich 2007 / Wagner, Siegfried (Hrsg.) 2009 , S. 709 - 717
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Modern growth problems and growth techniquesIn: Magnetic heterostructures: advances and perspectives in spinstructures and spintransport / Zabel, Hartmut (Hrsg.) 2008 , S. 1 - 44
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Structure, energetics and properties of Fe3O4(001) from first principlesIn: High Performance Computing in Science and Engineering, Munich 2004: ransactions of the Second Joint HLRB and KONWIHR Status and Result Workshop, March 2–3, 2004, Technical University of Munich, and Leibniz-Rechenzentrum Munich, Germany / High Performance Computing in Science and Engineering, Munich 2004 / Wagner, Siegfried (Hrsg.) 2005 , S. 375 - 381
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Island nucleation in metal thin-film growthIn: Atomistic Aspects of Epitaxial Growth / Kotrla, Miroslav (Hrsg.) 2002 , S. 87 - 97
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Theory of adsorption, diffusion, and growth of cobalt on Cu(001)Berlin 2000
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Ab-initio Rechnungen zum Zusammenhang zwischen Magnetismus und Struktur ultradünner FilmeJülich 1997
(Berichte des Forschungszentrums Jülich ; 3364) -
Nanoskalige Übergangsmetalloxide : Faszinierende Materialien, spannende Anwendungsmöglichkeiten
Die kleine Form, 16. November 2016, Essen,2016 (Die kleine Form 2016/2017)