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347 Publications
2021 | Journal Article | LibreCat-ID: 22881
Nguyen, T. T. Nhung, T. Sollfrank, C. Tegenkamp, E. Rauls, and Uwe Gerstmann. “Impact of Screening and Relaxation on Weakly Coupled Two-Dimensional Heterostructures.” Physical Review B 103 (2021): L201408. https://doi.org/10.1103/physrevb.103.l201408.
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2021 | Journal Article | LibreCat-ID: 22310
Neufeld, Sergej, Adriana Bocchini, and Wolf Gero Schmidt. “Potassium Titanyl Phosphate Z- and Y-Cut Surfaces from Density-Functional Theory.” Physical Review Materials, 2021. https://doi.org/10.1103/physrevmaterials.5.064407.
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2021 | Journal Article | LibreCat-ID: 22008
Plaickner, Julian, Eugen Speiser, Christian Braun, Wolf Gero Schmidt, Norbert Esser, and Simone Sanna. “Surface Localized Phonon Modes at the Si(553)-Au Nanowire System.” Physical Review B, 2021. https://doi.org/10.1103/physrevb.103.115441.
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2021 | Journal Article | LibreCat-ID: 40244
Meier, Lukas, and Wolf Gero Schmidt. “GaInP/AlInP(001) Interfaces from Density Functional Theory.” Physica Status Solidi (b) 259, no. 1 (2021). https://doi.org/10.1002/pssb.202100462.
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2021 | Journal Article | LibreCat-ID: 22009
Ruiz Alvarado, Isaac Azahel, Marsel Karmo, Erich Runge, and Wolf Gero Schmidt. “InP and AlInP(001)(2 × 4) Surface Oxidation from Density Functional Theory.” ACS Omega, 2021, 6297–6304. https://doi.org/10.1021/acsomega.0c06019.
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2021 | Journal Article | LibreCat-ID: 24975
Franz, Martin, Sandhya Chandola, Maximilian Koy, Robert Zielinski, Hazem Aldahhak, Mowpriya Das, Matthias Freitag, et al. “Controlled Growth of Ordered Monolayers of N-Heterocyclic Carbenes on Silicon.” Nature Chemistry, 2021, 828–35. https://doi.org/10.1038/s41557-021-00721-2.
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2021 | Journal Article | LibreCat-ID: 23418 | 
Kozub, Agnieszka L., Arno Schindlmayr, Uwe Gerstmann, and Wolf Gero Schmidt. “Polaronic Enhancement of Second-Harmonic Generation in Lithium Niobate.” Physical Review B 104 (2021): 174110. https://doi.org/10.1103/PhysRevB.104.174110.
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2020 | Journal Article | LibreCat-ID: 40233
Meier, Lukas, Christian Braun, Thomas Hannappel, and Wolf Gero Schmidt. “Band Alignment at Ga x In 1– x P/Al y In 1– y P Alloy Interfaces from Hybrid Density Functional Theory Calculations.” Physica Status Solidi (b) 258, no. 2 (2020). https://doi.org/10.1002/pssb.202000463.
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2020 | Journal Article | LibreCat-ID: 17067
Speiser, Eugen, Norbert Esser, Benedikt Halbig, Jean Geurts, Wolf Gero Schmidt, and Simone Sanna. “Vibrational Raman Spectroscopy on Adsorbate-Induced Low-Dimensional Surface Structures.” Surface Science Reports 75, no. 1 (2020). https://doi.org/10.1016/j.surfrep.2020.100480.
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2020 | Journal Article | LibreCat-ID: 19190 |
Schmidt, Falko, Agnieszka L. Kozub, Timur Biktagirov, Christof Eigner, Christine Silberhorn, Arno Schindlmayr, Wolf Gero Schmidt, and Uwe Gerstmann. “Free and Defect-Bound (Bi)Polarons in LiNbO3: Atomic Structure and Spectroscopic Signatures from Ab Initio Calculations.” Physical Review Research 2, no. 4 (2020). https://doi.org/10.1103/PhysRevResearch.2.043002.
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2020 | Journal Article | LibreCat-ID: 29744
Rosenthal, Marta, Jörg Lindner, Uwe Gerstmann, Armin Meier, Wolf Gero Schmidt, and René Wilhelm. “A Photoredox Catalysed Heck Reaction via Hole Transfer from a Ru(Ii)-Bis(Terpyridine) Complex to Graphene Oxide.” RSC Advances 10, no. 70 (2020): 42930–37. https://doi.org/10.1039/d0ra08749a.
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2020 | Journal Article | LibreCat-ID: 17066
Aldahhak, Hazem, Paulina Powroźnik, Piotr Pander, Wiesław Jakubik, Fernando B. Dias, Wolf Gero Schmidt, Uwe Gerstmann, and Maciej Krzywiecki. “Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures.” The Journal of Physical Chemistry C, no. 124 (2020): 6090–6102. https://doi.org/10.1021/acs.jpcc.9b11116.
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2020 | Journal Article | LibreCat-ID: 17068
Braun, Christian, Sergej Neufeld, Uwe Gerstmann, S. Sanna, J. Plaickner, E. Speiser, N. Esser, and Wolf Gero Schmidt. “Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces.” Physical Review Letters 124, no. 14 (2020). https://doi.org/10.1103/physrevlett.124.146802.
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2020 | Journal Article | LibreCat-ID: 17069
Biktagirov, Timur, Wolf Gero Schmidt, and Uwe Gerstmann. “Spin Decontamination for Magnetic Dipolar Coupling Calculations: Application to High-Spin Molecules and Solid-State Spin Qubits.” Physical Review Research 2, no. 2 (2020). https://doi.org/10.1103/physrevresearch.2.022024.
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2020 | Journal Article | LibreCat-ID: 19194
Biktagirov, Timur, Wolf Gero Schmidt, and Uwe Gerstmann. “Spin Decontamination for Magnetic Dipolar Coupling Calculations: Application to High-Spin Molecules and Solid-State Spin Qubits.” Physical Review Research, 2020. https://doi.org/10.1103/physrevresearch.2.022024.
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2020 | Journal Article | LibreCat-ID: 19193
Niederhausen, Jens, Rowan W. MacQueen, Klaus Lips, Hazem Aldahhak, Wolf Gero Schmidt, and Uwe Gerstmann. “Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon.” Langmuir, 2020, 9099–9113. https://doi.org/10.1021/acs.langmuir.0c01154.
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2020 | Journal Article | LibreCat-ID: 19654
Krenz, Marvin, Uwe Gerstmann, and Wolf Gero Schmidt. “Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory.” ACS Omega, 2020, 24057–63. https://doi.org/10.1021/acsomega.0c03483.
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2020 | Journal Article | LibreCat-ID: 40444
Bardeleben, H. J. von, E. Rauls, and Uwe Gerstmann. “Carbon Vacancy-Related Centers in <mml:Math Xmlns:Mml="http://Www.W3.Org/1998/Math/MathML"><mml:Mn>3</Mml:Mn><mml:Mi>C</Mml:Mi></Mml:Math>-Silicon Carbide: Negative-<mml:Math Xmlns:Mml="http://Www.W3.Org/1998/Math/MathML"><mml:Mi>U</Mml:Mi></Mml:Math> Properties and Structural Transformation.” Physical Review B 101, no. 18 (2020). https://doi.org/10.1103/physrevb.101.184108.
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2020 | Journal Article | LibreCat-ID: 17070
Navickas, Marius, Laisvydas Giriūnas, Vidmantas Kalendra, Timur Biktagirov, Uwe Gerstmann, Wolf Gero Schmidt, Mirosław Mączka, Andreas Pöppl, Jūras Banys, and Mantas Šimėnas. “Electron Paramagnetic Resonance Study of Ferroelectric Phase Transition and Dynamic Effects in a Mn2+ Doped [NH4][Zn(HCOO)3] Hybrid Formate Framework.” Physical Chemistry Chemical Physics 22 (2020): 8513–21. https://doi.org/10.1039/d0cp01612h.
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2020 | Journal Article | LibreCat-ID: 29745
Biktagirov, Timur, and Uwe Gerstmann. “Spin-Orbit Driven Electrical Manipulation of the Zero-Field Splitting in High-Spin Centers in Solids.” Physical Review Research 2, no. 2 (2020). https://doi.org/10.1103/physrevresearch.2.023071.
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2020 | Journal Article | LibreCat-ID: 19189 |
Badalov, Sabuhi, René Wilhelm, and Wolf Gero Schmidt. “Photocatalytic Properties of Graphene‐supported Titania Clusters from Density‐functional Theory.” Journal of Computational Chemistry, 2020, 1921–30. https://doi.org/10.1002/jcc.26363.
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2020 | Journal Article | LibreCat-ID: 20682
Bocchini, Adriana, Christof Eigner, Christine Silberhorn, Wolf Gero Schmidt, and Uwe Gerstmann. “Understanding Gray Track Formation in KTP: Ti^3+ Centers Studied from First Principles.” Phys. Rev. Materials 4 (2020): 124402. https://doi.org/10.1103/PhysRevMaterials.4.124402.
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2019 | Journal Article | LibreCat-ID: 10014 |
Schmidt, Falko, Arthur Riefer, Wolf Gero Schmidt, Arno Schindlmayr, Mirco Imlau, Florian Dobener, Nils Mengel, Sangam Chatterjee, and Simone Sanna. “Quasiparticle and Excitonic Effects in the Optical Response of KNbO3.” Physical Review Materials 3, no. 5 (2019). https://doi.org/10.1103/PhysRevMaterials.3.054401.
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2019 | Journal Article | LibreCat-ID: 29746
Nicholson, C. W., M. Puppin, A. Lücke, Uwe Gerstmann, Marvin Krenz, Wolf Gero Schmidt, L. Rettig, R. Ernstorfer, and M. Wolf. “Excited-State Band Mapping and Momentum-Resolved Ultrafast Population Dynamics in In/Si(111) Nanowires Investigated with XUV-Based Time- and Angle-Resolved Photoemission Spectroscopy.” Physical Review B 99, no. 15 (2019). https://doi.org/10.1103/physrevb.99.155107.
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2019 | Journal Article | LibreCat-ID: 10015
Dues, Christof, Wolf Gero Schmidt, and Simone Sanna. “Water Splitting Reaction at Polar Lithium Niobate Surfaces.” ACS Omega, 2019, 3850–59. https://doi.org/10.1021/acsomega.8b03271.
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2019 | Journal Article | LibreCat-ID: 13365 |
Neufeld, Sergej, Adriana Bocchini, Uwe Gerstmann, Arno Schindlmayr, and Wolf Gero Schmidt. “Potassium Titanyl Phosphate (KTP) Quasiparticle Energies and Optical Response.” Journal of Physics: Materials 2 (2019): 045003. https://doi.org/10.1088/2515-7639/ab29ba.
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2019 | Journal Article | LibreCat-ID: 13429 |
Bocchini, Adriana, Sergej Neufeld, Uwe Gerstmann, and Wolf Gero Schmidt. “Oxygen and Potassium Vacancies in KTP Calculated from First Principles.” Journal of Physics: Condensed Matter 31 (2019): 385401. https://doi.org/10.1088/1361-648x/ab295c.
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2018 | Journal Article | LibreCat-ID: 13407
Naumova, Maria, Dmitry Khakhulin, Mateusz Rebarz, Martin Rohrmüller, Benjamin Dicke, Mykola Biednov, Alexander Britz, et al. “Structural Dynamics upon Photoexcitation-Induced Charge Transfer in a Dicopper(i)–Disulfide Complex.” Physical Chemistry Chemical Physics, 2018, 6274–86. https://doi.org/10.1039/c7cp04880g.
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2018 | Journal Article | LibreCat-ID: 13408
Lichtenstein, T., Z. Mamiyev, C. Braun, S. Sanna, Wolf Gero Schmidt, C. Tegenkamp, and H. Pfnür. “Probing Quasi-One-Dimensional Band Structures by Plasmon Spectroscopy.” Physical Review B 97, no. 16 (2018). https://doi.org/10.1103/physrevb.97.165421.
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2018 | Journal Article | LibreCat-ID: 13409
Biktagirov, Timur, Wolf Gero Schmidt, and Uwe Gerstmann. “Calculation of Spin-Spin Zero-Field Splitting within Periodic Boundary Conditions: Towards All-Electron Accuracy.” Physical Review B 97, no. 11 (2018). https://doi.org/10.1103/physrevb.97.115135.
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2018 | Journal Article | LibreCat-ID: 13410 |
Friedrich, Michael, Wolf Gero Schmidt, Arno Schindlmayr, and Simone Sanna. “Erratum: Optical Properties of Titanium-Doped Lithium Niobate from Time-Dependent Density-Functional Theory [Phys. Rev. Materials 1, 034401 (2017)].” Physical Review Materials 2, no. 1 (2018). https://doi.org/10.1103/PhysRevMaterials.2.019902.
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2018 | Journal Article | LibreCat-ID: 13411
Halbig, B., M. Liebhaber, U. Bass, J. Geurts, E. Speiser, J. Räthel, S. Chandola, et al. “Vibrational Properties of the Au-(3×3)/Si(111) Surface Reconstruction.” Physical Review B 97, no. 3 (2018). https://doi.org/10.1103/physrevb.97.035412.
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2018 | Journal Article | LibreCat-ID: 13413
Seino, Kaori, Simone Sanna, and Wolf Gero Schmidt. “Temperature Stabilizes Rough Au/Ge(001) Surface Reconstructions.” Surface Science 667 (2018): 101–4. https://doi.org/10.1016/j.susc.2017.10.005.
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2018 | Journal Article | LibreCat-ID: 13430
Lichtenstein, T., Z. Mamiyev, Christian Braun, S. Sanna, Wolf Gero Schmidt, C. Tegenkamp, and H. Pfnür. “Probing Quasi-One-Dimensional Band Structures by Plasmon Spectroscopy.” Physical Review B 97, no. 16 (2018). https://doi.org/10.1103/physrevb.97.165421.
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2018 | Journal Article | LibreCat-ID: 17065
Esser, Norbert, and Wolf Gero Schmidt. “Electric Field Induced Raman Scattering at the Sb–InP(110) Interface: The Surface Dipole Contribution.” Physica Status Solidi (b), no. 256 (2018). https://doi.org/10.1002/pssb.201800314.
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2018 | Journal Article | LibreCat-ID: 10018
Schmidt, Claudia, J. Bühler, A.-C. Heinrich, J. Allerbeck, R. Podzimski, Daniel Berghoff, Torsten Meier, et al. “Signatures of Transient Wannier-Stark Localization in Bulk Gallium Arsenide.” Nature Communications 9 (2018). https://doi.org/10.1038/s41467-018-05229-x.
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2018 | Journal Article | LibreCat-ID: 13405
Müller, Patrick, Kristof Karhan, Matthias Krack, Uwe Gerstmann, Wolf Gero Schmidt, Matthias Bauer, and Thomas D. Kühne. “Impact of Finite-Temperature and Condensed-Phase Effects on Theoretical X-Ray Absorption Spectra of Transition Metal Complexes.” Journal of Computational Chemistry, 2018, 712–16. https://doi.org/10.1002/jcc.25641.
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2018 | Journal Article | LibreCat-ID: 13406
Mamiyev, Z., T. Lichtenstein, C. Tegenkamp, Christian Braun, Wolf Gero Schmidt, S. Sanna, and H. Pfnür. “Plasmon Spectroscopy: Robust Metallicity of Au Wires on Si(557) upon Oxidation.” Physical Review Materials 2, no. 6 (2018). https://doi.org/10.1103/physrevmaterials.2.066002.
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2018 | Journal Article | LibreCat-ID: 13403
Biktagirov, Timur, Wolf Gero Schmidt, Uwe Gerstmann, Boris Yavkin, Sergei Orlinskii, Pavel Baranov, Vladimir Dyakonov, and Victor Soltamov. “Polytypism Driven Zero-Field Splitting of Silicon Vacancies in 6H-SiC.” Physical Review B 98, no. 19 (2018). https://doi.org/10.1103/physrevb.98.195204.
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2018 | Journal Article | LibreCat-ID: 13404
Braun, Christian, Uwe Gerstmann, and Wolf Gero Schmidt. “Spin Pairing versus Spin Chains at Si(553)-Au Surfaces.” Physical Review B 98, no. 12 (2018). https://doi.org/10.1103/physrevb.98.121402.
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2017 | Journal Article | LibreCat-ID: 7481
Riefer, Arthur, Nils Weber, Johannes Mund, Dmitri R. Yakovlev, Manfred Bayer, Arno Schindlmayr, Cedrik Meier, and Wolf Gero Schmidt. “Zn–VI Quasiparticle Gaps and Optical Spectra from Many-Body Calculations.” Journal of Physics: Condensed Matter 29, no. 21 (2017). https://doi.org/10.1088/1361-648x/aa6b2a.
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2017 | Journal Article | LibreCat-ID: 13412
Konieczna, Dagny D., Harry Biller, Matthias Witte, Wolf Gero Schmidt, Adam Neuba, and René Wilhelm. “New Pyridinium Based Ionic Dyes for the Hydrogen Evolution Reaction.” Tetrahedron, 2017, 142–49. https://doi.org/10.1016/j.tet.2017.11.053.
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2017 | Journal Article | LibreCat-ID: 13414
Riefer, A., and Wolf Gero Schmidt. “Solving the Bethe-Salpeter Equation for the Second-Harmonic Generation in Zn Chalcogenides.” Physical Review B 96, no. 23 (2017). https://doi.org/10.1103/physrevb.96.235206.
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2017 | Journal Article | LibreCat-ID: 13415
Braun, Christian, Conor Hogan, Sandhya Chandola, Norbert Esser, Simone Sanna, and Wolf Gero Schmidt. “Si(775)-Au Atomic Chains: Geometry, Optical Properties, and Spin Order.” Physical Review Materials 1, no. 5 (2017). https://doi.org/10.1103/physrevmaterials.1.055002.
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2017 | Journal Article | LibreCat-ID: 13416 |
Friedrich, Michael, Wolf Gero Schmidt, Arno Schindlmayr, and Simone Sanna. “Polaron Optical Absorption in Congruent Lithium Niobate from Time-Dependent Density-Functional Theory.” Physical Review Materials 1, no. 5 (2017). https://doi.org/10.1103/PhysRevMaterials.1.054406.
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2017 | Journal Article | LibreCat-ID: 13417
Lücke, Andreas, Uwe Gerstmann, Thomas D. Kühne, and Wolf Gero Schmidt. “Efficient PAW-Based Bond Strength Analysis for Understanding the In/Si(111)(8 × 2) - (4 × 1) Phase Transition.” Journal of Computational Chemistry, 2017, 2276–82. https://doi.org/10.1002/jcc.24878.
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2017 | Journal Article | LibreCat-ID: 13418
Sanna, Simone, and Wolf Gero Schmidt. “LiNbO3 Surfaces from a Microscopic Perspective.” Journal of Physics: Condensed Matter, 2017. https://doi.org/10.1088/1361-648x/aa818d.
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2017 | Journal Article | LibreCat-ID: 13419
Frigge, T., B. Hafke, T. Witte, B. Krenzer, C. Streubühr, A. Samad Syed, V. Mikšić Trontl, et al. “Optically Excited Structural Transition in Atomic Wires on Surfaces at the Quantum Limit.” Nature 544 (2017): 207–11. https://doi.org/10.1038/nature21432.
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2017 | Journal Article | LibreCat-ID: 13420
Nozaki, Daijiro, and Wolf Gero Schmidt. “Current Density Analysis of Electron Transport through Molecular Wires in Open Quantum Systems.” Journal of Computational Chemistry 38 (2017): 1685–92. https://doi.org/10.1002/jcc.24812.
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2017 | Journal Article | LibreCat-ID: 13421
Landmann, M., E. Rauls, and Wolf Gero Schmidt. “Understanding Band Alignments in Semiconductor Heterostructures: Composition Dependence and Type-I–Type-II Transition of Natural Band Offsets in Nonpolar Zinc-BlendeAlxGa1−xN/AlyGa1−yNcomposites.” Physical Review B 95, no. 15 (2017). https://doi.org/10.1103/physrevb.95.155310.
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