Uwe Gerstmann

Theoretische Physik
Theoretische Materialphysik
Sonderforschungsbereich Transregio 142
Paderborn Center for Parallel Computing (PC2)
Quantum Materials Modelling
uwe.gerstmann@uni-paderborn.de
ID
171

71 Publications

Mark all

[71]
2023 | Journal Article | LibreCat-ID: 45764 | OA
Badalov S, Bocchini A, Wilhelm R, Kozub AL, Gerstmann U, Schmidt WG. Rutile, anatase, brookite and titania thin film from Hubbard corrected and hybrid DFT. Materials Research Express. doi:10.1088/2053-1591/ace0fa
LibreCat | Files available | DOI | Download (ext.)
 
[70]
2023 | Journal Article | LibreCat-ID: 47997 | OA
Neufeld S, Gerstmann U, Padberg L, et al. Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family. Crystals. 2023;13(10). doi:10.3390/cryst13101423
LibreCat | DOI | Download (ext.)
 
[69]
2022 | Book Chapter | LibreCat-ID: 30288
Schmidt F, Kozub AL, Gerstmann U, Schmidt WG, Schindlmayr A. Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response. In: Corradi G, Kovács L, eds. New Trends in Lithium Niobate: From Bulk to Nanocrystals. MDPI; 2022:231-248. doi:10.3390/books978-3-0365-3339-1
LibreCat | DOI
 
[68]
2022 | Journal Article | LibreCat-ID: 37711
Krenz M, Gerstmann U, Schmidt WG. Bound polaron formation in lithium niobate from ab initio molecular dynamics. Applied Physics A. 2022;128:480. doi:10.1007/s00339-022-05577-y
LibreCat | DOI
 
[67]
2022 | Journal Article | LibreCat-ID: 33484 | OA
Padberg L, Quiring V, Bocchini A, et al. DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking. Crystals. 2022;12:1359. doi:10.3390/cryst12101359
LibreCat | DOI | Download (ext.)
 
[66]
2022 | Journal Article | LibreCat-ID: 37713
Murzakhanov FF, Mamin GV, Orlinskii SB, et al. Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized VB– Spin States in hBN. Nano Letters. 2022;22(7):2718-2724. doi:10.1021/acs.nanolett.1c04610
LibreCat | DOI
 
[65]
2022 | Journal Article | LibreCat-ID: 33965 | OA
Bocchini A, Gerstmann U, Bartley T, Steinrück H-G, Henkel G, Schmidt WG. Electrochemical performance of KTiOAsO_4 (KTA) in potassium-ion batteries from density-functional theory. Phys Rev Materials. 2022;6:105401. doi:10.1103/PhysRevMaterials.6.105401
LibreCat | Files available | DOI | Download (ext.)
 
[64]
2022 | Journal Article | LibreCat-ID: 31254
Bocchini A, Gerstmann U, Schmidt WG. Oxygen vacancies in KTiOPO_4: Optical absorption from hybrid DFT. Phys Rev B. 2022;105:205118. doi:10.1103/PhysRevB.105.205118
LibreCat | DOI
 
[63]
2022 | Journal Article | LibreCat-ID: 44088 | OA
Schmidt F, Kozub AL, Gerstmann U, Schmidt WG, Schindlmayr A. A density-functional theory study of hole and defect-bound exciton polarons in lithium niobate. Crystals. 2022;12(11). doi:10.3390/cryst12111586
LibreCat | Files available | DOI | WoS
 
[62]
2021 | Journal Article | LibreCat-ID: 29747
Jurgen von Bardeleben H, Cantin J-L, Gerstmann U, Schmidt WG, Biktagirov T. Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC. Nano Letters. 2021;21(19):8119-8125. doi:10.1021/acs.nanolett.1c02564
LibreCat | DOI
 
[61]
2021 | Journal Article | LibreCat-ID: 29748
Slawig D, Gruschwitz M, Gerstmann U, Rauls E, Tegenkamp C. Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene. The Journal of Physical Chemistry C. 2021;125(36):20087-20093. doi:10.1021/acs.jpcc.1c06320
LibreCat | DOI
 
[60]
2021 | Journal Article | LibreCat-ID: 40250
Jain M, Gerstmann U, Schmidt WG, Aldahhak H. Adatom mediated adsorption of            <scp>N‐heterocyclic</scp>            carbenes on Cu(111) and Au(111). Journal of Computational Chemistry. 2021;43(6):413-420. doi:10.1002/jcc.26801
LibreCat | DOI
 
[59]
2021 | Journal Article | LibreCat-ID: 21946 | OA
Schmidt F, Kozub AL, Gerstmann U, Schmidt WG, Schindlmayr A. Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response. Crystals. 2021;11:542. doi:10.3390/cryst11050542
LibreCat | Files available | DOI | WoS
 
[58]
2021 | Journal Article | LibreCat-ID: 29749
Murzakhanov FF, Yavkin BV, Mamin GV, et al. Hyperfine and nuclear quadrupole splitting of the NV− ground state in 4H-SiC. Physical Review B. 2021;103:245203. doi:10.1103/physrevb.103.245203
LibreCat | DOI
 
[57]
2021 | Journal Article | LibreCat-ID: 22010
Aldahhak H, Hogan C, Lindner S, et al. Electronic structure of the Si(111)3×3R30∘−B surface from theory and photoemission spectroscopy. Physical Review B. 2021;103:035303. doi:10.1103/physrevb.103.035303
LibreCat | DOI
 
[56]
2021 | Journal Article | LibreCat-ID: 22881
Nguyen TTN, Sollfrank T, Tegenkamp C, Rauls E, Gerstmann U. Impact of screening and relaxation on weakly coupled two-dimensional heterostructures. Physical Review B. 2021;103:L201408. doi:10.1103/physrevb.103.l201408
LibreCat | DOI
 
[55]
2021 | Journal Article | LibreCat-ID: 24975
Franz M, Chandola S, Koy M, et al. Controlled growth of ordered monolayers of N-heterocyclic carbenes on silicon. Nature Chemistry. Published online 2021:828-835. doi:10.1038/s41557-021-00721-2
LibreCat | DOI
 
[54]
2021 | Journal Article | LibreCat-ID: 23418 | OA
Kozub AL, Schindlmayr A, Gerstmann U, Schmidt WG. Polaronic enhancement of second-harmonic generation in lithium niobate. Physical Review B. 2021;104:174110. doi:10.1103/PhysRevB.104.174110
LibreCat | Files available | DOI | WoS | arXiv
 
[53]
2020 | Journal Article | LibreCat-ID: 19190 | OA
Schmidt F, Kozub AL, Biktagirov T, et al. Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations. Physical Review Research. 2020;2(4). doi:10.1103/PhysRevResearch.2.043002
LibreCat | Files available | DOI | WoS
 
[52]
2020 | Journal Article | LibreCat-ID: 29744
Rosenthal M, Lindner J, Gerstmann U, Meier A, Schmidt WG, Wilhelm R. A photoredox catalysed Heck reaction via hole transfer from a Ru(ii)-bis(terpyridine) complex to graphene oxide. RSC Advances. 2020;10(70):42930-42937. doi:10.1039/d0ra08749a
LibreCat | DOI
 
[51]
2020 | Journal Article | LibreCat-ID: 17066
Aldahhak H, Powroźnik P, Pander P, et al. Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures. The Journal of Physical Chemistry C. 2020;(124):6090-6102. doi:10.1021/acs.jpcc.9b11116
LibreCat | DOI
 
[50]
2020 | Journal Article | LibreCat-ID: 17068
Braun C, Neufeld S, Gerstmann U, et al. Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces. Physical Review Letters. 2020;124(14). doi:10.1103/physrevlett.124.146802
LibreCat | DOI
 
[49]
2020 | Journal Article | LibreCat-ID: 17069
Biktagirov T, Schmidt WG, Gerstmann U. Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits. Physical Review Research. 2020;2(2). doi:10.1103/physrevresearch.2.022024
LibreCat | DOI
 
[48]
2020 | Journal Article | LibreCat-ID: 19194
Biktagirov T, Schmidt WG, Gerstmann U. Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits. Physical Review Research. Published online 2020. doi:10.1103/physrevresearch.2.022024
LibreCat | DOI
 
[47]
2020 | Journal Article | LibreCat-ID: 19193
Niederhausen J, MacQueen RW, Lips K, Aldahhak H, Schmidt WG, Gerstmann U. Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon. Langmuir. Published online 2020:9099-9113. doi:10.1021/acs.langmuir.0c01154
LibreCat | DOI
 
[46]
2020 | Journal Article | LibreCat-ID: 19654
Krenz M, Gerstmann U, Schmidt WG. Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory. ACS Omega. Published online 2020:24057-24063. doi:10.1021/acsomega.0c03483
LibreCat | DOI
 
[45]
2020 | Journal Article | LibreCat-ID: 40444
von Bardeleben HJ, Rauls E, Gerstmann U. 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. 2020;101(18). doi:10.1103/physrevb.101.184108
LibreCat | DOI
 
[44]
2020 | Journal Article | LibreCat-ID: 17070
Navickas M, Giriūnas L, Kalendra V, et al. 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. 2020;22:8513-8521. doi:10.1039/d0cp01612h
LibreCat | DOI
 
[43]
2020 | Journal Article | LibreCat-ID: 29745
Biktagirov T, Gerstmann U. Spin-orbit driven electrical manipulation of the zero-field splitting in high-spin centers in solids. Physical Review Research. 2020;2(2). doi:10.1103/physrevresearch.2.023071
LibreCat | DOI
 
[42]
2020 | Journal Article | LibreCat-ID: 20682
Bocchini A, Eigner C, Silberhorn C, Schmidt WG, Gerstmann U. Understanding gray track formation in KTP: Ti^3+ centers studied from first principles. Phys Rev Materials. 2020;4:124402. doi:10.1103/PhysRevMaterials.4.124402
LibreCat | DOI
 
[41]
2019 | Journal Article | LibreCat-ID: 13294
Cho FH, Peng Z, Biktagirov T, Gerstmann U, Takahashi S. Investigation of Near-Surface Defects of Nanodiamonds by High-Frequency EPR and DFT Calculation. The Journal of Chemical Physics. 2019;150(13):134702. doi:10.1063/1.5085351
LibreCat | DOI
 
[40]
2019 | Journal Article | LibreCat-ID: 13295
von Bardeleben HJ, Zhou S, Gerstmann U, et al. Proton Irradiation Induced Defects in β-Ga2O3: A Combined EPR and Theory Study. APL Materials. 2019;7. doi:10.1063/1.5053158
LibreCat | DOI
 
[39]
2019 | Journal Article | LibreCat-ID: 29746
Nicholson CW, Puppin M, Lücke A, et al. 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. 2019;99(15). doi:10.1103/physrevb.99.155107
LibreCat | DOI
 
[38]
2019 | Journal Article | LibreCat-ID: 13365 | OA
Neufeld S, Bocchini A, Gerstmann U, Schindlmayr A, Schmidt WG. Potassium titanyl phosphate (KTP) quasiparticle energies and optical response. Journal of Physics: Materials. 2019;2:045003. doi:10.1088/2515-7639/ab29ba
LibreCat | Files available | DOI | WoS
 
[37]
2019 | Journal Article | LibreCat-ID: 13429 | OA
Bocchini A, Neufeld S, Gerstmann U, Schmidt WG. Oxygen and potassium vacancies in KTP calculated from first principles. Journal of Physics: Condensed Matter. 2019;31:385401. doi:10.1088/1361-648x/ab295c
LibreCat | DOI | Download (ext.)
 
[36]
2018 | Journal Article | LibreCat-ID: 13291
Zargaleh SA, von Bardeleben HJ, Cantin JL, et al. Electron Paramagnetic Resonance Tagged High-Resolution Excitation Spectroscopy of NV-Centers in 4H-SiC. Phys Rev B. 2018;98(21):214113. doi:10.1103/PhysRevB.98.214113
LibreCat | DOI
 
[35]
2018 | Journal Article | LibreCat-ID: 13409
Biktagirov T, Schmidt WG, Gerstmann U. Calculation of spin-spin zero-field splitting within periodic boundary conditions: Towards all-electron accuracy. Physical Review B. 2018;97(11). doi:10.1103/physrevb.97.115135
LibreCat | DOI
 
[34]
2018 | Journal Article | LibreCat-ID: 10016
Paszkiewicz M, Biktagirov T, Aldahhak H, et al. Unraveling the Oxidation and Spin State of Mn–Corrole through X-ray Spectroscopy and Quantum Chemical Analysis. The Journal of Physical Chemistry Letters. 2018:6412-6420. doi:10.1021/acs.jpclett.8b02525
LibreCat | DOI
 
[33]
2018 | Journal Article | LibreCat-ID: 10019
Aldahhak H, Paszkiewicz M, Rauls E, et al. Identifying On-Surface Site-Selective Chemical Conversions by Theory-Aided NEXAFS Spectroscopy: The Case of Free-Base Corroles on Ag(111). Chemistry - A European Journal. 2018:6787-6797. doi:10.1002/chem.201705921
LibreCat | DOI
 
[32]
2018 | Journal Article | LibreCat-ID: 13405
Müller P, Karhan K, Krack M, et al. Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes. Journal of Computational Chemistry. Published online 2018:712-716. doi:10.1002/jcc.25641
LibreCat | DOI
 
[31]
2018 | Journal Article | LibreCat-ID: 13403
Biktagirov T, Schmidt WG, Gerstmann U, et al. Polytypism driven zero-field splitting of silicon vacancies in 6H-SiC. Physical Review B. 2018;98(19). doi:10.1103/physrevb.98.195204
LibreCat | DOI
 
[30]
2018 | Journal Article | LibreCat-ID: 13404
Braun C, Gerstmann U, Schmidt WG. Spin pairing versus spin chains at Si(553)-Au surfaces. Physical Review B. 2018;98(12). doi:10.1103/physrevb.98.121402
LibreCat | DOI
 
[29]
2017 | Journal Article | LibreCat-ID: 13290
Bouldi N, Vollmers NJ, Delpy-Laplanche CG, et al. X-Ray Magnetic and Natural Circular Dichroism from First Principles: Calculation of K- and L1-Edge Spectra. Physical Review B. 2017;96(8):085123. doi:10.1103/physrevb.96.085123
LibreCat | DOI
 
[28]
2017 | Journal Article | LibreCat-ID: 13417
Lücke A, Gerstmann U, Kühne TD, Schmidt WG. Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition. Journal of Computational Chemistry. 2017:2276-2282. doi:10.1002/jcc.24878
LibreCat | DOI
 
[27]
2017 | Journal Article | LibreCat-ID: 13419
Frigge T, Hafke B, Witte T, et al. Optically excited structural transition in atomic wires on surfaces at the quantum limit. Nature. 2017;544:207-211. doi:10.1038/nature21432
LibreCat | DOI
 
[26]
2017 | Journal Article | LibreCat-ID: 13422
Witte M, Rohrmüller M, Gerstmann U, Henkel G, Schmidt WG, Herres-Pawlis S. [Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus. Journal of Computational Chemistry. 2017:1752-1761. doi:10.1002/jcc.24798
LibreCat | DOI
 
[25]
2017 | Journal Article | LibreCat-ID: 13423
Tebi S, Paszkiewicz M, Aldahhak H, et al. On-Surface Site-Selective Cyclization of Corrole Radicals. ACS Nano. 2017:3383-3391. doi:10.1021/acsnano.7b00766
LibreCat | DOI
 
[24]
2017 | Journal Article | LibreCat-ID: 13424
Aldahhak H, Paszkiewicz M, Allegretti F, et al. X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization. The Journal of Physical Chemistry C. 2017;121:2192-2200. doi:10.1021/acs.jpcc.6b09935
LibreCat | DOI
 
[23]
2017 | Journal Article | LibreCat-ID: 13425
Rohrmüller M, Schmidt WG, Gerstmann U. Electron paramagnetic resonance calculations for hydrogenated Si surfaces. Physical Review B. 2017;95(12). doi:10.1103/physrevb.95.125310
LibreCat | DOI
 
[22]
2017 | Journal Article | LibreCat-ID: 13803
Giannozzi P, Andreussi O, Brumme T, et al. Advanced capabilities for materials modelling with Quantum ESPRESSO. Journal of Physics: Condensed Matter. 2017;29(46). doi:10.1088/1361-648x/aa8f79
LibreCat | DOI
 
[21]
2016 | Journal Article | LibreCat-ID: 10024 | OA
Riefer A, Friedrich M, Sanna S, Gerstmann U, Schindlmayr A, Schmidt WG. LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects. Physical Review B. 2016;93(7). doi:10.1103/PhysRevB.93.075205
LibreCat | Files available | DOI | WoS
 
[20]
2016 | Journal Article | LibreCat-ID: 13476
Vollmers NJ, Müller P, Hoffmann A, et al. Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State. Inorganic Chemistry. 2016;55:11694-11706. doi:10.1021/acs.inorgchem.6b01704
LibreCat | DOI
 
[19]
2016 | Journal Article | LibreCat-ID: 13477
Witte M, Grimm-Lebsanft B, Goos A, et al. Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2. Journal of Computational Chemistry. 2016;37(23-24):2181-2192. doi:10.1002/jcc.24439
LibreCat | DOI
 
[18]
2016 | Journal Article | LibreCat-ID: 13479
Lücke A, Ortmann F, Panhans M, et al. Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles. The Journal of Physical Chemistry B. 2016;120:5572-5580. doi:10.1021/acs.jpcb.6b03598
LibreCat | DOI
 
[17]
2016 | Journal Article | LibreCat-ID: 13487
Witte M, Gerstmann U, Neuba A, Henkel G, Schmidt WG. Density functional theory of the CuA-like Cu2S2 diamond core in Cu 2II(NGuaS)2Cl2. Journal of Computational Chemistry. 2016;37:1005-1018. doi:10.1002/jcc.24289
LibreCat | DOI
 
[16]
2015 | Journal Article | LibreCat-ID: 13493
Müllegger S, Rauls E, Gerstmann U, et al. Mechanism for nuclear and electron spin excitation by radio frequency current. Physical Review B. 2015;92(22). doi:10.1103/physrevb.92.220418
LibreCat | DOI
 
[15]
2015 | Journal Article | LibreCat-ID: 13500
Lücke A, Schmidt WG, Rauls E, Ortmann F, Gerstmann U. Influence of Structural Defects and Oxidation onto Hole Conductivity in P3HT. The Journal of Physical Chemistry B. 2015;119:6481-6491. doi:10.1021/acs.jpcb.5b03615
LibreCat | DOI
 
[14]
2015 | Journal Article | LibreCat-ID: 13502
Klein C, Vollmers NJ, Gerstmann U, et al. Barrier-free subsurface incorporation of 3d metal atoms into Bi(111) films. Physical Review B. 2015;91(19). doi:10.1103/physrevb.91.195441
LibreCat | DOI
 
[13]
2014 | Journal Article | LibreCat-ID: 13513
Gerstmann U, Vollmers NJ, Lücke A, Babilon M, Schmidt WG. Rashba splitting and relativistic energy shifts in In/Si(111) nanowires. Physical Review B. 2014;89(16). doi:10.1103/physrevb.89.165431
LibreCat | DOI
 
[12]
2013 | Book Chapter | LibreCat-ID: 18475
Riefer A, Rohrmüller M, Landmann M, et al. Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations. In: Nagel WE, Kröner DH, Resch MM, eds. High Performance Computing in Science and Engineering ‘13. Transactions of the High Performance Computing Center, Stuttgart. Cham: Springer; 2013:93-104. doi:10.1007/978-3-319-02165-2_8
LibreCat | Files available | DOI | WoS
 
[11]
2012 | Journal Article | LibreCat-ID: 13820
Schmidt WG, Wippermann S, Sanna S, Babilon M, Vollmers NJ, Gerstmann U. In-Si(111)(4 × 1)/(8 × 2) nanowires: Electron transport, entropy, and metal-insulator transition. physica status solidi (b). 2012;249(2):343-359. doi:10.1002/pssb.201100457
LibreCat | DOI
 
[10]
2011 | Journal Article | LibreCat-ID: 13566
Hoehne F, Lu J, Stegner AR, et al. Electrically Detected Electron-Spin-Echo Envelope Modulation: A Highly Sensitive Technique for Resolving Complex Interface Structures. Physical Review Letters. 2011;106(19). doi:10.1103/physrevlett.106.196101
LibreCat | DOI
 
[9]
2011 | Journal Article | LibreCat-ID: 13567
Konopka A, Greulich-Weber S, Dierolf V, et al. Microscopic structure and energy transfer of vacancy-related defect pairs with Erbium in wide-gap semiconductors. Optical Materials. 2011;33:1041-1044. doi:10.1016/j.optmat.2010.12.005
LibreCat | DOI
 
[8]
2010 | Journal Article | LibreCat-ID: 13574
Gerstmann U, Rohrmüller M, Mauri F, Schmidt WG. Ab initiog-tensor calculation for paramagnetic surface states: hydrogen adsorption at Si surfaces. physica status solidi (c). 2010;7(2):157-160. doi:10.1002/pssc.200982462
LibreCat | DOI
 
[7]
2010 | Journal Article | LibreCat-ID: 13656
Bihler C, Gerstmann U, Hoeb M, et al. Manganese-hydrogen complexes inGa1−xMnxN. Physical Review B. 2010;80(20). doi:10.1103/physrevb.80.205205
LibreCat | DOI
 
[6]
2010 | Journal Article | LibreCat-ID: 13835
Scholle A, Greulich-Weber S, As DJ, et al. Magnetic characterization of conductance electrons in GaN. physica status solidi (b). 2010;247(7):1728-1731. doi:10.1002/pssb.200983582
LibreCat | DOI
 
[5]
2010 | Journal Article | LibreCat-ID: 13837
Scholle A, Greulich-Weber S, Rauls E, Schmidt WG, Gerstmann U. Fine Structure of Triplet Centers in Room Temperature Irradiated 6H-SiC. Materials Science Forum. 2010;645-648:403-406. doi:10.4028/www.scientific.net/msf.645-648.403
LibreCat | DOI
 
[4]
2009 | Journal Article | LibreCat-ID: 13583
Scholle A, Greulich-Weber S, Rauls E, Schmidt WG, Gerstmann U. Vacancy clusters created via room temperature irradiation in 6H-SiC. Physica B: Condensed Matter. 2009;404:4742-4744. doi:10.1016/j.physb.2009.08.123
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[3]
2009 | Journal Article | LibreCat-ID: 13657
Sanna S, Schmidt WG, Frauenheim T, Gerstmann U. Rare-earth defect pairs in GaN: LDA+U calculations. Physical Review B. 2009;80(10). doi:10.1103/physrevb.80.104120
LibreCat | DOI
 
[2]
2009 | Journal Article | LibreCat-ID: 13802
Giannozzi P, Baroni S, Bonini N, et al. QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. Journal of Physics: Condensed Matter. 2009;21(39). doi:10.1088/0953-8984/21/39/395502
LibreCat | DOI
 
[1]
2009 | Journal Article | LibreCat-ID: 13844
Savchenko DV, Pöppl A, Kalabukhova EN, et al. Spin-Coupling in Heavily Nitrogen-Doped 4H-SiC. Materials Science Forum. 2009;615-617:343-346. doi:10.4028/www.scientific.net/msf.615-617.343
LibreCat | DOI
 
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71 Publications

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[71]
2023 | Journal Article | LibreCat-ID: 45764 | OA
Badalov S, Bocchini A, Wilhelm R, Kozub AL, Gerstmann U, Schmidt WG. Rutile, anatase, brookite and titania thin film from Hubbard corrected and hybrid DFT. Materials Research Express. doi:10.1088/2053-1591/ace0fa
LibreCat | Files available | DOI | Download (ext.)
 
[70]
2023 | Journal Article | LibreCat-ID: 47997 | OA
Neufeld S, Gerstmann U, Padberg L, et al. Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family. Crystals. 2023;13(10). doi:10.3390/cryst13101423
LibreCat | DOI | Download (ext.)
 
[69]
2022 | Book Chapter | LibreCat-ID: 30288
Schmidt F, Kozub AL, Gerstmann U, Schmidt WG, Schindlmayr A. Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response. In: Corradi G, Kovács L, eds. New Trends in Lithium Niobate: From Bulk to Nanocrystals. MDPI; 2022:231-248. doi:10.3390/books978-3-0365-3339-1
LibreCat | DOI
 
[68]
2022 | Journal Article | LibreCat-ID: 37711
Krenz M, Gerstmann U, Schmidt WG. Bound polaron formation in lithium niobate from ab initio molecular dynamics. Applied Physics A. 2022;128:480. doi:10.1007/s00339-022-05577-y
LibreCat | DOI
 
[67]
2022 | Journal Article | LibreCat-ID: 33484 | OA
Padberg L, Quiring V, Bocchini A, et al. DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking. Crystals. 2022;12:1359. doi:10.3390/cryst12101359
LibreCat | DOI | Download (ext.)
 
[66]
2022 | Journal Article | LibreCat-ID: 37713
Murzakhanov FF, Mamin GV, Orlinskii SB, et al. Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized VB– Spin States in hBN. Nano Letters. 2022;22(7):2718-2724. doi:10.1021/acs.nanolett.1c04610
LibreCat | DOI
 
[65]
2022 | Journal Article | LibreCat-ID: 33965 | OA
Bocchini A, Gerstmann U, Bartley T, Steinrück H-G, Henkel G, Schmidt WG. Electrochemical performance of KTiOAsO_4 (KTA) in potassium-ion batteries from density-functional theory. Phys Rev Materials. 2022;6:105401. doi:10.1103/PhysRevMaterials.6.105401
LibreCat | Files available | DOI | Download (ext.)
 
[64]
2022 | Journal Article | LibreCat-ID: 31254
Bocchini A, Gerstmann U, Schmidt WG. Oxygen vacancies in KTiOPO_4: Optical absorption from hybrid DFT. Phys Rev B. 2022;105:205118. doi:10.1103/PhysRevB.105.205118
LibreCat | DOI
 
[63]
2022 | Journal Article | LibreCat-ID: 44088 | OA
Schmidt F, Kozub AL, Gerstmann U, Schmidt WG, Schindlmayr A. A density-functional theory study of hole and defect-bound exciton polarons in lithium niobate. Crystals. 2022;12(11). doi:10.3390/cryst12111586
LibreCat | Files available | DOI | WoS
 
[62]
2021 | Journal Article | LibreCat-ID: 29747
Jurgen von Bardeleben H, Cantin J-L, Gerstmann U, Schmidt WG, Biktagirov T. Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC. Nano Letters. 2021;21(19):8119-8125. doi:10.1021/acs.nanolett.1c02564
LibreCat | DOI
 
[61]
2021 | Journal Article | LibreCat-ID: 29748
Slawig D, Gruschwitz M, Gerstmann U, Rauls E, Tegenkamp C. Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene. The Journal of Physical Chemistry C. 2021;125(36):20087-20093. doi:10.1021/acs.jpcc.1c06320
LibreCat | DOI
 
[60]
2021 | Journal Article | LibreCat-ID: 40250
Jain M, Gerstmann U, Schmidt WG, Aldahhak H. Adatom mediated adsorption of            <scp>N‐heterocyclic</scp>            carbenes on Cu(111) and Au(111). Journal of Computational Chemistry. 2021;43(6):413-420. doi:10.1002/jcc.26801
LibreCat | DOI
 
[59]
2021 | Journal Article | LibreCat-ID: 21946 | OA
Schmidt F, Kozub AL, Gerstmann U, Schmidt WG, Schindlmayr A. Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response. Crystals. 2021;11:542. doi:10.3390/cryst11050542
LibreCat | Files available | DOI | WoS
 
[58]
2021 | Journal Article | LibreCat-ID: 29749
Murzakhanov FF, Yavkin BV, Mamin GV, et al. Hyperfine and nuclear quadrupole splitting of the NV− ground state in 4H-SiC. Physical Review B. 2021;103:245203. doi:10.1103/physrevb.103.245203
LibreCat | DOI
 
[57]
2021 | Journal Article | LibreCat-ID: 22010
Aldahhak H, Hogan C, Lindner S, et al. Electronic structure of the Si(111)3×3R30∘−B surface from theory and photoemission spectroscopy. Physical Review B. 2021;103:035303. doi:10.1103/physrevb.103.035303
LibreCat | DOI
 
[56]
2021 | Journal Article | LibreCat-ID: 22881
Nguyen TTN, Sollfrank T, Tegenkamp C, Rauls E, Gerstmann U. Impact of screening and relaxation on weakly coupled two-dimensional heterostructures. Physical Review B. 2021;103:L201408. doi:10.1103/physrevb.103.l201408
LibreCat | DOI
 
[55]
2021 | Journal Article | LibreCat-ID: 24975
Franz M, Chandola S, Koy M, et al. Controlled growth of ordered monolayers of N-heterocyclic carbenes on silicon. Nature Chemistry. Published online 2021:828-835. doi:10.1038/s41557-021-00721-2
LibreCat | DOI
 
[54]
2021 | Journal Article | LibreCat-ID: 23418 | OA
Kozub AL, Schindlmayr A, Gerstmann U, Schmidt WG. Polaronic enhancement of second-harmonic generation in lithium niobate. Physical Review B. 2021;104:174110. doi:10.1103/PhysRevB.104.174110
LibreCat | Files available | DOI | WoS | arXiv
 
[53]
2020 | Journal Article | LibreCat-ID: 19190 | OA
Schmidt F, Kozub AL, Biktagirov T, et al. Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations. Physical Review Research. 2020;2(4). doi:10.1103/PhysRevResearch.2.043002
LibreCat | Files available | DOI | WoS
 
[52]
2020 | Journal Article | LibreCat-ID: 29744
Rosenthal M, Lindner J, Gerstmann U, Meier A, Schmidt WG, Wilhelm R. A photoredox catalysed Heck reaction via hole transfer from a Ru(ii)-bis(terpyridine) complex to graphene oxide. RSC Advances. 2020;10(70):42930-42937. doi:10.1039/d0ra08749a
LibreCat | DOI
 
[51]
2020 | Journal Article | LibreCat-ID: 17066
Aldahhak H, Powroźnik P, Pander P, et al. Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures. The Journal of Physical Chemistry C. 2020;(124):6090-6102. doi:10.1021/acs.jpcc.9b11116
LibreCat | DOI
 
[50]
2020 | Journal Article | LibreCat-ID: 17068
Braun C, Neufeld S, Gerstmann U, et al. Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces. Physical Review Letters. 2020;124(14). doi:10.1103/physrevlett.124.146802
LibreCat | DOI
 
[49]
2020 | Journal Article | LibreCat-ID: 17069
Biktagirov T, Schmidt WG, Gerstmann U. Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits. Physical Review Research. 2020;2(2). doi:10.1103/physrevresearch.2.022024
LibreCat | DOI
 
[48]
2020 | Journal Article | LibreCat-ID: 19194
Biktagirov T, Schmidt WG, Gerstmann U. Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits. Physical Review Research. Published online 2020. doi:10.1103/physrevresearch.2.022024
LibreCat | DOI
 
[47]
2020 | Journal Article | LibreCat-ID: 19193
Niederhausen J, MacQueen RW, Lips K, Aldahhak H, Schmidt WG, Gerstmann U. Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon. Langmuir. Published online 2020:9099-9113. doi:10.1021/acs.langmuir.0c01154
LibreCat | DOI
 
[46]
2020 | Journal Article | LibreCat-ID: 19654
Krenz M, Gerstmann U, Schmidt WG. Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory. ACS Omega. Published online 2020:24057-24063. doi:10.1021/acsomega.0c03483
LibreCat | DOI
 
[45]
2020 | Journal Article | LibreCat-ID: 40444
von Bardeleben HJ, Rauls E, Gerstmann U. 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. 2020;101(18). doi:10.1103/physrevb.101.184108
LibreCat | DOI
 
[44]
2020 | Journal Article | LibreCat-ID: 17070
Navickas M, Giriūnas L, Kalendra V, et al. 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. 2020;22:8513-8521. doi:10.1039/d0cp01612h
LibreCat | DOI
 
[43]
2020 | Journal Article | LibreCat-ID: 29745
Biktagirov T, Gerstmann U. Spin-orbit driven electrical manipulation of the zero-field splitting in high-spin centers in solids. Physical Review Research. 2020;2(2). doi:10.1103/physrevresearch.2.023071
LibreCat | DOI
 
[42]
2020 | Journal Article | LibreCat-ID: 20682
Bocchini A, Eigner C, Silberhorn C, Schmidt WG, Gerstmann U. Understanding gray track formation in KTP: Ti^3+ centers studied from first principles. Phys Rev Materials. 2020;4:124402. doi:10.1103/PhysRevMaterials.4.124402
LibreCat | DOI
 
[41]
2019 | Journal Article | LibreCat-ID: 13294
Cho FH, Peng Z, Biktagirov T, Gerstmann U, Takahashi S. Investigation of Near-Surface Defects of Nanodiamonds by High-Frequency EPR and DFT Calculation. The Journal of Chemical Physics. 2019;150(13):134702. doi:10.1063/1.5085351
LibreCat | DOI
 
[40]
2019 | Journal Article | LibreCat-ID: 13295
von Bardeleben HJ, Zhou S, Gerstmann U, et al. Proton Irradiation Induced Defects in β-Ga2O3: A Combined EPR and Theory Study. APL Materials. 2019;7. doi:10.1063/1.5053158
LibreCat | DOI
 
[39]
2019 | Journal Article | LibreCat-ID: 29746
Nicholson CW, Puppin M, Lücke A, et al. 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. 2019;99(15). doi:10.1103/physrevb.99.155107
LibreCat | DOI
 
[38]
2019 | Journal Article | LibreCat-ID: 13365 | OA
Neufeld S, Bocchini A, Gerstmann U, Schindlmayr A, Schmidt WG. Potassium titanyl phosphate (KTP) quasiparticle energies and optical response. Journal of Physics: Materials. 2019;2:045003. doi:10.1088/2515-7639/ab29ba
LibreCat | Files available | DOI | WoS
 
[37]
2019 | Journal Article | LibreCat-ID: 13429 | OA
Bocchini A, Neufeld S, Gerstmann U, Schmidt WG. Oxygen and potassium vacancies in KTP calculated from first principles. Journal of Physics: Condensed Matter. 2019;31:385401. doi:10.1088/1361-648x/ab295c
LibreCat | DOI | Download (ext.)
 
[36]
2018 | Journal Article | LibreCat-ID: 13291
Zargaleh SA, von Bardeleben HJ, Cantin JL, et al. Electron Paramagnetic Resonance Tagged High-Resolution Excitation Spectroscopy of NV-Centers in 4H-SiC. Phys Rev B. 2018;98(21):214113. doi:10.1103/PhysRevB.98.214113
LibreCat | DOI
 
[35]
2018 | Journal Article | LibreCat-ID: 13409
Biktagirov T, Schmidt WG, Gerstmann U. Calculation of spin-spin zero-field splitting within periodic boundary conditions: Towards all-electron accuracy. Physical Review B. 2018;97(11). doi:10.1103/physrevb.97.115135
LibreCat | DOI
 
[34]
2018 | Journal Article | LibreCat-ID: 10016
Paszkiewicz M, Biktagirov T, Aldahhak H, et al. Unraveling the Oxidation and Spin State of Mn–Corrole through X-ray Spectroscopy and Quantum Chemical Analysis. The Journal of Physical Chemistry Letters. 2018:6412-6420. doi:10.1021/acs.jpclett.8b02525
LibreCat | DOI
 
[33]
2018 | Journal Article | LibreCat-ID: 10019
Aldahhak H, Paszkiewicz M, Rauls E, et al. Identifying On-Surface Site-Selective Chemical Conversions by Theory-Aided NEXAFS Spectroscopy: The Case of Free-Base Corroles on Ag(111). Chemistry - A European Journal. 2018:6787-6797. doi:10.1002/chem.201705921
LibreCat | DOI
 
[32]
2018 | Journal Article | LibreCat-ID: 13405
Müller P, Karhan K, Krack M, et al. Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes. Journal of Computational Chemistry. Published online 2018:712-716. doi:10.1002/jcc.25641
LibreCat | DOI
 
[31]
2018 | Journal Article | LibreCat-ID: 13403
Biktagirov T, Schmidt WG, Gerstmann U, et al. Polytypism driven zero-field splitting of silicon vacancies in 6H-SiC. Physical Review B. 2018;98(19). doi:10.1103/physrevb.98.195204
LibreCat | DOI
 
[30]
2018 | Journal Article | LibreCat-ID: 13404
Braun C, Gerstmann U, Schmidt WG. Spin pairing versus spin chains at Si(553)-Au surfaces. Physical Review B. 2018;98(12). doi:10.1103/physrevb.98.121402
LibreCat | DOI
 
[29]
2017 | Journal Article | LibreCat-ID: 13290
Bouldi N, Vollmers NJ, Delpy-Laplanche CG, et al. X-Ray Magnetic and Natural Circular Dichroism from First Principles: Calculation of K- and L1-Edge Spectra. Physical Review B. 2017;96(8):085123. doi:10.1103/physrevb.96.085123
LibreCat | DOI
 
[28]
2017 | Journal Article | LibreCat-ID: 13417
Lücke A, Gerstmann U, Kühne TD, Schmidt WG. Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition. Journal of Computational Chemistry. 2017:2276-2282. doi:10.1002/jcc.24878
LibreCat | DOI
 
[27]
2017 | Journal Article | LibreCat-ID: 13419
Frigge T, Hafke B, Witte T, et al. Optically excited structural transition in atomic wires on surfaces at the quantum limit. Nature. 2017;544:207-211. doi:10.1038/nature21432
LibreCat | DOI
 
[26]
2017 | Journal Article | LibreCat-ID: 13422
Witte M, Rohrmüller M, Gerstmann U, Henkel G, Schmidt WG, Herres-Pawlis S. [Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus. Journal of Computational Chemistry. 2017:1752-1761. doi:10.1002/jcc.24798
LibreCat | DOI
 
[25]
2017 | Journal Article | LibreCat-ID: 13423
Tebi S, Paszkiewicz M, Aldahhak H, et al. On-Surface Site-Selective Cyclization of Corrole Radicals. ACS Nano. 2017:3383-3391. doi:10.1021/acsnano.7b00766
LibreCat | DOI
 
[24]
2017 | Journal Article | LibreCat-ID: 13424
Aldahhak H, Paszkiewicz M, Allegretti F, et al. X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization. The Journal of Physical Chemistry C. 2017;121:2192-2200. doi:10.1021/acs.jpcc.6b09935
LibreCat | DOI
 
[23]
2017 | Journal Article | LibreCat-ID: 13425
Rohrmüller M, Schmidt WG, Gerstmann U. Electron paramagnetic resonance calculations for hydrogenated Si surfaces. Physical Review B. 2017;95(12). doi:10.1103/physrevb.95.125310
LibreCat | DOI
 
[22]
2017 | Journal Article | LibreCat-ID: 13803
Giannozzi P, Andreussi O, Brumme T, et al. Advanced capabilities for materials modelling with Quantum ESPRESSO. Journal of Physics: Condensed Matter. 2017;29(46). doi:10.1088/1361-648x/aa8f79
LibreCat | DOI
 
[21]
2016 | Journal Article | LibreCat-ID: 10024 | OA
Riefer A, Friedrich M, Sanna S, Gerstmann U, Schindlmayr A, Schmidt WG. LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects. Physical Review B. 2016;93(7). doi:10.1103/PhysRevB.93.075205
LibreCat | Files available | DOI | WoS
 
[20]
2016 | Journal Article | LibreCat-ID: 13476
Vollmers NJ, Müller P, Hoffmann A, et al. Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State. Inorganic Chemistry. 2016;55:11694-11706. doi:10.1021/acs.inorgchem.6b01704
LibreCat | DOI
 
[19]
2016 | Journal Article | LibreCat-ID: 13477
Witte M, Grimm-Lebsanft B, Goos A, et al. Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2. Journal of Computational Chemistry. 2016;37(23-24):2181-2192. doi:10.1002/jcc.24439
LibreCat | DOI
 
[18]
2016 | Journal Article | LibreCat-ID: 13479
Lücke A, Ortmann F, Panhans M, et al. Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles. The Journal of Physical Chemistry B. 2016;120:5572-5580. doi:10.1021/acs.jpcb.6b03598
LibreCat | DOI
 
[17]
2016 | Journal Article | LibreCat-ID: 13487
Witte M, Gerstmann U, Neuba A, Henkel G, Schmidt WG. Density functional theory of the CuA-like Cu2S2 diamond core in Cu 2II(NGuaS)2Cl2. Journal of Computational Chemistry. 2016;37:1005-1018. doi:10.1002/jcc.24289
LibreCat | DOI
 
[16]
2015 | Journal Article | LibreCat-ID: 13493
Müllegger S, Rauls E, Gerstmann U, et al. Mechanism for nuclear and electron spin excitation by radio frequency current. Physical Review B. 2015;92(22). doi:10.1103/physrevb.92.220418
LibreCat | DOI
 
[15]
2015 | Journal Article | LibreCat-ID: 13500
Lücke A, Schmidt WG, Rauls E, Ortmann F, Gerstmann U. Influence of Structural Defects and Oxidation onto Hole Conductivity in P3HT. The Journal of Physical Chemistry B. 2015;119:6481-6491. doi:10.1021/acs.jpcb.5b03615
LibreCat | DOI
 
[14]
2015 | Journal Article | LibreCat-ID: 13502
Klein C, Vollmers NJ, Gerstmann U, et al. Barrier-free subsurface incorporation of 3d metal atoms into Bi(111) films. Physical Review B. 2015;91(19). doi:10.1103/physrevb.91.195441
LibreCat | DOI
 
[13]
2014 | Journal Article | LibreCat-ID: 13513
Gerstmann U, Vollmers NJ, Lücke A, Babilon M, Schmidt WG. Rashba splitting and relativistic energy shifts in In/Si(111) nanowires. Physical Review B. 2014;89(16). doi:10.1103/physrevb.89.165431
LibreCat | DOI
 
[12]
2013 | Book Chapter | LibreCat-ID: 18475
Riefer A, Rohrmüller M, Landmann M, et al. Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations. In: Nagel WE, Kröner DH, Resch MM, eds. High Performance Computing in Science and Engineering ‘13. Transactions of the High Performance Computing Center, Stuttgart. Cham: Springer; 2013:93-104. doi:10.1007/978-3-319-02165-2_8
LibreCat | Files available | DOI | WoS
 
[11]
2012 | Journal Article | LibreCat-ID: 13820
Schmidt WG, Wippermann S, Sanna S, Babilon M, Vollmers NJ, Gerstmann U. In-Si(111)(4 × 1)/(8 × 2) nanowires: Electron transport, entropy, and metal-insulator transition. physica status solidi (b). 2012;249(2):343-359. doi:10.1002/pssb.201100457
LibreCat | DOI
 
[10]
2011 | Journal Article | LibreCat-ID: 13566
Hoehne F, Lu J, Stegner AR, et al. Electrically Detected Electron-Spin-Echo Envelope Modulation: A Highly Sensitive Technique for Resolving Complex Interface Structures. Physical Review Letters. 2011;106(19). doi:10.1103/physrevlett.106.196101
LibreCat | DOI
 
[9]
2011 | Journal Article | LibreCat-ID: 13567
Konopka A, Greulich-Weber S, Dierolf V, et al. Microscopic structure and energy transfer of vacancy-related defect pairs with Erbium in wide-gap semiconductors. Optical Materials. 2011;33:1041-1044. doi:10.1016/j.optmat.2010.12.005
LibreCat | DOI
 
[8]
2010 | Journal Article | LibreCat-ID: 13574
Gerstmann U, Rohrmüller M, Mauri F, Schmidt WG. Ab initiog-tensor calculation for paramagnetic surface states: hydrogen adsorption at Si surfaces. physica status solidi (c). 2010;7(2):157-160. doi:10.1002/pssc.200982462
LibreCat | DOI
 
[7]
2010 | Journal Article | LibreCat-ID: 13656
Bihler C, Gerstmann U, Hoeb M, et al. Manganese-hydrogen complexes inGa1−xMnxN. Physical Review B. 2010;80(20). doi:10.1103/physrevb.80.205205
LibreCat | DOI
 
[6]
2010 | Journal Article | LibreCat-ID: 13835
Scholle A, Greulich-Weber S, As DJ, et al. Magnetic characterization of conductance electrons in GaN. physica status solidi (b). 2010;247(7):1728-1731. doi:10.1002/pssb.200983582
LibreCat | DOI
 
[5]
2010 | Journal Article | LibreCat-ID: 13837
Scholle A, Greulich-Weber S, Rauls E, Schmidt WG, Gerstmann U. Fine Structure of Triplet Centers in Room Temperature Irradiated 6H-SiC. Materials Science Forum. 2010;645-648:403-406. doi:10.4028/www.scientific.net/msf.645-648.403
LibreCat | DOI
 
[4]
2009 | Journal Article | LibreCat-ID: 13583
Scholle A, Greulich-Weber S, Rauls E, Schmidt WG, Gerstmann U. Vacancy clusters created via room temperature irradiation in 6H-SiC. Physica B: Condensed Matter. 2009;404:4742-4744. doi:10.1016/j.physb.2009.08.123
LibreCat | DOI
 
[3]
2009 | Journal Article | LibreCat-ID: 13657
Sanna S, Schmidt WG, Frauenheim T, Gerstmann U. Rare-earth defect pairs in GaN: LDA+U calculations. Physical Review B. 2009;80(10). doi:10.1103/physrevb.80.104120
LibreCat | DOI
 
[2]
2009 | Journal Article | LibreCat-ID: 13802
Giannozzi P, Baroni S, Bonini N, et al. QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. Journal of Physics: Condensed Matter. 2009;21(39). doi:10.1088/0953-8984/21/39/395502
LibreCat | DOI
 
[1]
2009 | Journal Article | LibreCat-ID: 13844
Savchenko DV, Pöppl A, Kalabukhova EN, et al. Spin-Coupling in Heavily Nitrogen-Doped 4H-SiC. Materials Science Forum. 2009;615-617:343-346. doi:10.4028/www.scientific.net/msf.615-617.343
LibreCat | DOI
 
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