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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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2023 WS
Vergangene Veranstaltungen (max. 10)
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2023 SS
- Seminar Projektplanung und Präsentation Energy Science
- Sondertermin Kolloquium Prof. Pentchev
- Project: Electronic structure theory: Modelling quantum materials - Projekt zur Elektronenstrukturtheorie: Modellierung von Quantenmaterialien
- Electronic structure theory: Modelling quantum materials - Elektronenstrukturtheorie: Modellierung von Quantenmaterialien
- Computergestützte Materialwissenschaft: Grenzflächeninduzierte Phänomene
- Vortrag Prof. Kunes
- Einzelveranstaltung Frau Pentcheva
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2022 WS
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 (2023) in pressISSN: 2513-0390Online Volltext: dx.doi.org/ (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,ISSN: 1616-301X; 1616-3028Online Volltext: dx.doi.org/ (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,ISSN: 2045-2322Online Volltext: dx.doi.org/ (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,ISSN: 2643-1564Online Volltext: dx.doi.org/ Online Volltext (Open Access)
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Resolving the polar interface of infinite-layer nickelate thin filmsIn: Nature Materials (2023) Nr. 22, S. 4ISSN: 1476-4660; 1476-1122Online Volltext: dx.doi.org/ (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,ISSN: 2768-5608Online Volltext: dx.doi.org/ (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,ISSN: 1095-3795; 1550-235X; 2469-9969; 0163-1829; 0556-2805; 1098-0121; 2469-9950Online Volltext: dx.doi.org/ (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,ISSN: 2475-9953Online Volltext: dx.doi.org/ (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,ISSN: 1095-3795; 1550-235X; 2469-9969; 0163-1829; 0556-2805; 1098-0121; 2469-9950Online Volltext: dx.doi.org/ (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,ISSN: 2643-1564Online Volltext: dx.doi.org/ 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,ISSN: 2397-4648Online Volltext: dx.doi.org/ (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,ISSN: 1095-3795; 1550-235X; 2469-9969; 0163-1829; 0556-2805; 1098-0121; 2469-9950Online Volltext: dx.doi.org/ (Open Access)
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Temperature-dependent spin-resolved electronic structure of EuO thin filmsIn: Physical Review B Jg. 106 (2022) Nr. 5,ISSN: 1095-3795; 1550-235X; 2469-9969; 0163-1829; 0556-2805; 1098-0121; 2469-9950Online Volltext: dx.doi.org/ (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,ISSN: 0370-1972; 1521-3951Online Volltext: dx.doi.org/ (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,ISSN: 1095-3795; 1550-235X; 2469-9969; 0163-1829; 0556-2805; 1098-0121; 2469-9950Online Volltext: dx.doi.org/ (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. 045135ISSN: 1095-3795; 1550-235X; 2469-9969; 0163-1829; 0556-2805; 1098-0121; 2469-9950Online Volltext: dx.doi.org/ (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,ISSN: 2643-1564Online Volltext: dx.doi.org/ 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,ISSN: 1095-3795; 1550-235X; 2469-9969; 0163-1829; 0556-2805; 1098-0121; 2469-9950Online Volltext: dx.doi.org/ (Open Access)
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Electronic reconstruction and charge transfer in strained Sr2CoIrO6 double perovskiteIn: Physical Review B Jg. 104 (2021) Nr. 20,ISSN: 1095-3795; 1550-235X; 2469-9969; 0163-1829; 0556-2805; 1098-0121; 2469-9950Online Volltext: dx.doi.org/ (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 - 5613ISSN: 2155-5435Online Volltext: dx.doi.org/
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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 - 7562ISSN: 2044-4753; 2044-4761Online Volltext: dx.doi.org/
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Orbital engineering in YVO3-LaAl O3 superlatticesIn: Physical Review B Jg. 104 (2021) Nr. 12,ISSN: 1095-3795; 1550-235X; 2469-9969; 0163-1829; 0556-2805; 1098-0121; 2469-9950Online Volltext: dx.doi.org/ (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 - 110ISSN: 0944-6060; 1869-3881Online Volltext: dx.doi.org/ 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 - 16520ISSN: 1521-3773; 1433-7851; 0570-0833Online Volltext: dx.doi.org/ (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 - 17158ISSN: 0947-6539; 1521-3765Online Volltext: dx.doi.org/ (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,ISSN: 1095-3795; 1550-235X; 2469-9969; 0163-1829; 0556-2805; 1098-0121; 2469-9950Online Volltext: dx.doi.org/ (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,ISSN: 2643-1564Online Volltext: dx.doi.org/ (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. 165108ISSN: 1095-3795; 1550-235X; 2469-9969; 0163-1829; 0556-2805; 1098-0121; 2469-9950Online Volltext: dx.doi.org/ (Open Access)
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Extreme tensile strain states in La₀.₇Ca₀.₃MnO₃ membranesIn: Science Jg. 368 (2020) Nr. 6486, S. 71 - 76ISSN: 1095-9203; 0036-8075Online Volltext: dx.doi.org/
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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,ISSN: 1095-3795; 1550-235X; 2469-9969; 0163-1829; 0556-2805; 1098-0121; 2469-9950Online Volltext: dx.doi.org/ (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 - 7775ISSN: 2040-3372; 2040-3364Online Volltext: dx.doi.org/
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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. 124709ISSN: 1089-7690; 0021-9606Online Volltext: dx.doi.org/
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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,ISSN: 2475-9953Online Volltext: dx.doi.org/ (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. 134102ISSN: 1095-3795; 1550-235X; 2469-9969; 0163-1829; 0556-2805; 1098-0121; 2469-9950Online Volltext: dx.doi.org/ (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 - 698ISSN: 0942-9352; 2196-7156Online Volltext: dx.doi.org/ (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. 17306ISSN: 2045-2322Online Volltext: dx.doi.org/ Online Volltext (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. 195104ISSN: 1095-3795; 1550-235X; 2469-9969; 0163-1829; 0556-2805; 1098-0121; 2469-9950Online Volltext: dx.doi.org/ (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,ISSN: 1095-3795; 1550-235X; 2469-9969; 0163-1829; 0556-2805; 1098-0121; 2469-9950Online Volltext: dx.doi.org/
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Electronic Structure of a Graphene-like Artificial Crystal of NdNiO₃In: Nano Letters Jg. 19 (2019) Nr. 11, S. 8311 - 8317ISSN: 1530-6992; 1530-6984Online Volltext: dx.doi.org/
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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. 044047ISSN: 2331-7019Online Volltext: dx.doi.org/ (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 - 309ISSN: 0022-3697; 1879-2553; 0369-8726Online Volltext: dx.doi.org/ (Open Access)
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Large thermopower anisotropy in PdCoO2 thin filmsIn: Physical Review Materials Jg. 3 (2019) Nr. 8, S. 085403ISSN: 2475-9953Online Volltext: dx.doi.org/
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Microscopic nonequilibrium energy transfer dynamics in a photoexcited metal/insulator heterostructureIn: Physical Review B Jg. 100 (2019) Nr. 17,ISSN: 1095-3795; 1550-235X; 2469-9969; 0163-1829; 0556-2805; 1098-0121; 2469-9950Online Volltext: dx.doi.org/ (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. 065004ISSN: 2475-9953Online Volltext: dx.doi.org/ (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 - 5985ISSN: 2155-5435Online Volltext: dx.doi.org/ 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,ISSN: 1095-3795; 1550-235X; 2469-9969; 0163-1829; 0556-2805; 1098-0121; 2469-9950Online Volltext: dx.doi.org/ Online Volltext (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 - 14980ISSN: 1520-510X; 0020-1669Online Volltext: dx.doi.org/ (Open Access)
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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, S. 055403ISSN: 2475-9953Online Volltext: dx.doi.org/ (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,ISSN: 1095-3795; 1550-235X; 2469-9969; 0163-1829; 0556-2805; 1098-0121; 2469-9950Online Volltext: dx.doi.org/ (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 - 101ISSN: 0921-4534; 1873-2143Online Volltext: dx.doi.org/ (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. 035001ISSN: 2475-9953Online Volltext: dx.doi.org/ (Open Access)
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Modulations in martensitic Heusler alloys originate from nanotwin orderingIn: Scientific Reports Jg. 8 (2018) Nr. 1, S. 8489ISSN: 2045-2322Online Volltext: dx.doi.org/ (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. 1458ISSN: 2041-1723Online Volltext: dx.doi.org/ (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 - 11782ISSN: 2155-5435Online Volltext: dx.doi.org/
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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 - 1267ISSN: 2155-5435
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Unexpected termination switching and polarity compensation in LaAlO ₃ /SrTiO ₃ heterostructuresIn: Physical Review Materials Jg. 2 (2018) Nr. 11, S. 112001ISSN: 2475-9953Online Volltext: dx.doi.org/ (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. 1804472ISSN: 1616-301X; 1616-3028Online Volltext: dx.doi.org/
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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. 125301ISSN: 1095-3795; 1550-235X; 2469-9969; 0163-1829; 0556-2805; 1098-0121; 2469-9950Online Volltext: dx.doi.org/ (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 - 97ISSN: 0944-6060; 1869-3881Online Volltext: dx.doi.org/ 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. 165131ISSN: 1095-3795; 1550-235X; 2469-9969; 0163-1829; 0556-2805; 1098-0121; 2469-9950Online Volltext: dx.doi.org/ (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. 1605121ISSN: 1616-301X; 1616-3028Online Volltext: dx.doi.org/
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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 - 2995ISSN: 1867-3899; 1867-3880Online Volltext: dx.doi.org/ Online Volltext (Open Access)
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Wide gap Chern Mott insulating phases achieved by designIn: npj Quantum Materials Jg. 2 (2017)ISSN: 2397-4648Online Volltext: dx.doi.org/ (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 - 81ISSN: 0368-2048; 1873-2526Online Volltext: dx.doi.org/ (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. 165145ISSN: 1095-3795; 1550-235X; 2469-9969; 0163-1829; 0556-2805; 1098-0121; 2469-9950Online Volltext: dx.doi.org/
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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 - 3373ISSN: 1520-5002; 0897-4756Online Volltext: dx.doi.org/
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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. 174435ISSN: 1095-3795; 1550-235X; 2469-9969; 0163-1829; 0556-2805; 1098-0121; 2469-9950Online Volltext: dx.doi.org/ (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. 056801ISSN: 1079-7114; 0031-9007Online Volltext: dx.doi.org/
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Tailoring magnetic frustration in strained epitaxial FeRh filmsIn: Physical Review B Jg. 93 (2016) Nr. 10, S. 104416ISSN: 1095-3795; 1550-235X; 2469-9969; 0163-1829; 0556-2805; 1098-0121; 2469-9950Online Volltext: dx.doi.org/ (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. 433001ISSN: 0022-3727; 1361-6463; 0262-8171Online Volltext: dx.doi.org/ (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. 7909ISSN: 2045-2322Online Volltext: dx.doi.org/ (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. 7997ISSN: 2045-2322Online Volltext: dx.doi.org/ Online Volltext (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. 235140ISSN: 1550-235X; 2469-9969; 1098-0121; 2469-9950Online Volltext: dx.doi.org/ (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 - 137ISSN: 1573-4803; 0022-2461Online Volltext: dx.doi.org/
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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. 121110ISSN: 1550-235X; 2469-9969; 1098-0121; 2469-9950Online Volltext: dx.doi.org/ (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. 4291ISSN: 2041-1723Online Volltext: dx.doi.org/
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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 - 15582ISSN: 1932-7447; 1932-7455Online Volltext: dx.doi.org/
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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. 126804ISSN: 1079-7114; 0031-9007Online Volltext: dx.doi.org/
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Momentum-resolved electronic structure at a buried interface from soft X-ray standing-wave angle-resolved photoemissionIn: epl : a letters journal exploring the frontiers of physics Jg. 104 (2013) Nr. 1, Art. no. 17004ISSN: 0302-072X; 0295-5075; 1286-4854Online Volltext: dx.doi.org/
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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. 195410ISSN: 1550-235X; 2469-9969; 1098-0121; 2469-9950Online Volltext: dx.doi.org/
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Symmetrization driven spin transition in ε-FeOOH at high pressureIn: Earth and planetary science letters Jg. 379 (2013) S. 49 - 55ISSN: 1385-013XOnline Volltext: dx.doi.org/
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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 - 2733ISSN: 1932-7447; 1932-7455Online Volltext: dx.doi.org/
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Density functional theory study of water adsorption on FeOOH surfacesIn: Surface Science Jg. 606 (2012) Nr. 21 - 22, S. 1623 - 1632ISSN: 0039-6028; 1879-2758Online Volltext: dx.doi.org/
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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 - 16453ISSN: 1932-7447; 1932-7455Online Volltext: dx.doi.org/
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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. Series A, Mathematical, physical and engineering sciences Jg. 370 (2012) Nr. 1977, S. 4904 - 4926ISSN: 1471-2962
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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. 125404ISSN: 1550-235X; 2469-9969; 1098-0121; 2469-9950Online Volltext: dx.doi.org/
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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,ISSN: 1550-235X; 2469-9969; 1098-0121; 2469-9950Online Volltext: dx.doi.org/
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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. 214424ISSN: 1550-235X; 2469-9969; 1098-0121; 2469-9950Online Volltext: dx.doi.org/
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Orbital control in strained ultra-thin LaNiO3/LaAlO3 superlatticesIn: epl : a letters journal exploring the frontiers of physics Jg. 96 (2011) Nr. 5, Art. no. 57004 (5 pp)ISSN: 0295-5075; 0302-072X; 1286-4854Online Volltext: dx.doi.org/
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Resistive memory switching in layered oxides : AnBnO3n+2 perovskite derivatives and Bi2Sr2CaCu2O8+δ high-Tc superconductorIn: Physica status solidi : pss Jg. 208 (2011) Nr. 2, S. 284 - 299ISSN: 0031-8965; 1862-6300; 1521-396XOnline Volltext: dx.doi.org/
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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,ISSN: 1361-648X; 0953-8984Online Volltext: dx.doi.org/
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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 - 11156ISSN: 1932-7447; 1932-7455Online Volltext: dx.doi.org/
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Electronic phenomena at complex oxide interfaces : insights from first principlesIn: Journal of Physics: Condensed Matter Jg. 22 (2010) Nr. 4,ISSN: 1361-648X; 0953-8984Online Volltext: dx.doi.org/
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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. 214432ISSN: 1550-235X; 2469-9969; 1098-0121; 2469-9950Online Volltext: dx.doi.org/
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Parallel electron-hole bilayer conductivity from electronic interface reconstructionIn: Physical Review Letters Jg. 104 (2010) Nr. 16, Art. no. 166804ISSN: 1079-7114; 0031-9007Online Volltext: dx.doi.org/
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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. 125413ISSN: 1550-235X; 2469-9969; 1098-0121; 2469-9950Online Volltext: dx.doi.org/
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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. 107602ISSN: 1079-7114; 0031-9007Online Volltext: dx.doi.org/
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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. 73912ISSN: 0021-8979; 1089-7550Online Volltext: dx.doi.org/
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First principles study of magnetism in divalent Eu perovskitesIn: Journal of Applied Physics Jg. 105 (2009) Nr. 5, S. 053905ISSN: 0021-8979; 1089-7550Online Volltext: dx.doi.org/
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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. 176102ISSN: 1079-7114; 0031-9007Online Volltext: dx.doi.org/
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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. 205116ISSN: 1550-235X; 2469-9969; 1098-0121; 2469-9950Online Volltext: dx.doi.org/
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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 - 1305ISSN: 0039-6028; 1879-2758Online Volltext: dx.doi.org/
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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. 172405ISSN: 1550-235X; 2469-9969; 1098-0121; 2469-9950Online Volltext: dx.doi.org/
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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. 205106ISSN: 1550-235X; 2469-9969; 1098-0121; 2469-9950Online Volltext: dx.doi.org/
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Spin-Resolved Photelectron Spectroscopy on Fe3O4 - revisitedIn: Journal of Physics: Condensed Matter Jg. 20 (2008) Nr. 14,ISSN: 1361-648X; 0953-8984Online Volltext: dx.doi.org/
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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. 016802ISSN: 1079-7114; 0031-9007Online Volltext: dx.doi.org/
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Electronic structure and magnetism of EuTiO3 : A first-principles studyIn: Journal of Physics: Condensed Matter Jg. 19 (2007) Nr. 40,ISSN: 1361-648X; 0953-8984Online Volltext: dx.doi.org/
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Magnetite : A search for the half-metallic stateIn: Journal of Physics: Condensed Matter Jg. 19 (2007) Nr. 31,ISSN: 1361-648X; 0953-8984Online Volltext: dx.doi.org/
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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. 035112ISSN: 1550-235X; 2469-9969; 1098-0121; 2469-9950Online Volltext: dx.doi.org/
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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 - 975ISSN: 0340-3793; 0721-7250; 0947-8396Online Volltext: dx.doi.org/
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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. 126101ISSN: 1079-7114; 0031-9007Online Volltext: dx.doi.org/
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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. 104436ISSN: 1550-235X; 2469-9969; 1098-0121; 2469-9950Online Volltext: dx.doi.org/
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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. 076101ISSN: 1079-7114; 0031-9007Online Volltext: dx.doi.org/
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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. 155418ISSN: 1550-235X; 2469-9969; 1098-0121; 2469-9950Online Volltext: dx.doi.org/
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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. 2211ISSN: 1550-235X; 2469-9969; 1098-0121; 2469-9950Online Volltext: dx.doi.org/
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Chern and Z₂ topological insulating phases in perovskite-derived 4d and 5d oxide buckled honeycomb lattices(2019)(Open Access)
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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 - 574ISBN: 978-3-642-13872-0; 978-3-642-13871-3Online Volltext: dx.doi.org/
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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 - 717ISBN: 978-3-540-69182-2; 978-3-540-69181-5Online Volltext: dx.doi.org/
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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 - 44ISBN: 978-3-540-73461-1
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