List of publications

    Journal articles

  • Hekele, Joscha; Linke, Matthias; Keller, Thomas; Jose, Jesil; Hille, Marvin; Hasselbrink, Eckart; Schlücker, Sebastian; Kratzer, Peter
    A fresh look at the structure of aromatic thiols on Au surfaces from theory and experiment
    In: The Journal of Chemical Physics (JCP) Vol. 155 (2021) Nr. 4,
    ISSN: 1089-7690; 0021-9606
    Online Full Text: dx.doi.org/ (Open Access)
  • Hekele, Joscha; Yao, Yi; Kanai, Yosuke; Blum, Volker; Kratzer, Peter
    All-electron real-time and imaginary-time time-dependent density functional theory within a numeric atom-centered basis function framework
    In: The Journal of Chemical Physics (JCP) Vol. 155 (2021) Nr. 15,
    ISSN: 1089-7690; 0021-9606
    Online Full Text: dx.doi.org/ (Open Access)
  • Khan, Rashid; Rahman, Altaf Ur; Zhang, Qingmin; Kratzer, Peter; Ramay, Shahid M.
    First-principles computational exploration of ferromagnetism in monolayer GaS via substitutional doping
    In: Journal of Physics: Condensed Matter Vol. 33 (2021) Nr. 31,
    ISSN: 1361-648X; 0953-8984
    Online Full Text: dx.doi.org/
  • Sarkar, Soumyajit; Kratzer, Peter
    Magnetic exchange interactions in bilayer CrX3 (X=Cl,Br,and I) : A critical assessment of the DFT+U approach
    In: Physical Review B Vol. 103 (2021) Nr. 22,
    ISSN: 2469-9969; 2469-9950
    Online Full Text: dx.doi.org/
  • Sarkar, Soumyajit; Kratzer, Peter
    Signatures of the Dichalcogenide-Gold Interaction in the Vibrational Spectra of MoS₂and MoSe₂on Au(111)
    In: Journal of Physical Chemistry C: Nanomaterials and Interfaces Vol. 125 (2021) Nr. 48, pp. 26645 - 26651
    ISSN: 1932-7455; 1932-7447
    Online Full Text: dx.doi.org/
  • Kachel, Stefan R.; Klein, Benedikt P.; Morbec, Juliana M.; Schöniger, Maik; Hutter, Mark; Schmid, Martin; Kratzer, Peter; Meyer, Bernd; Tonner, Ralf; Michael Gottfried, J.
    Chemisorption and physisorption at the metal/organic interface : Bond energies of naphthalene and azulene on coinage metal surfaces
    In: Journal of Physical Chemistry C: Nanomaterials and Interfaces (2020)
    ISSN: 1932-7455; 1932-7447
    Online Full Text: dx.doi.org/ Online Full Text (Open Access)
  • Sarkar, Soumyajit; Kratzer, Peter
    Electronic correlation, magnetic structure, and magnetotransport in few-layer Cr I3
    In: Physical Review Materials Vol. 4 (2020) Nr. 10, pp. 104006
    ISSN: 2475-9953
    Online Full Text: dx.doi.org/ (Open Access)
  • Pollmann, Erik; Morbec, Juliana M.; Madauß, Lukas; Bröckers, Lara; Kratzer, Peter; Schleberger, Marika
    Molybdenum Disulfide Nanoflakes Grown by Chemical Vapor Deposition on Graphite : Nucleation, Orientation, and Charge Transfer
    In: Journal of Physical Chemistry C: Nanomaterials and Interfaces Vol. 124 (2020) Nr. 4, pp. 2689 - 2697
    ISSN: 1932-7447; 1932-7455
    Online Full Text: dx.doi.org/ (Open Access)
  • Kahnouji, Hamideh; Kratzer, Peter; Hashemifar, S. Javad
    Ab initio simulation of the structure and transport properties of zirconium and ferromagnetic cobalt contacts on the two-dimensional semiconductor WS2
    In: Physical Review B Vol. 99 (2019) Nr. 3, pp. 035418
    ISSN: 2469-9969; 2469-9950
    Online Full Text: dx.doi.org/ (Open Access)
  • Geisler, Benjamin; Kratzer, Peter
    Adsorption and dissociation of iron phthalocyanine on H/Si(111) : Impact of van der Waals interactions and perspectives for subsurface doping
    In: Physical Review B Vol. 99 (2019) Nr. 15, pp. 155433
    ISSN: 2469-9969; 2469-9950
    Online Full Text: dx.doi.org/ (Open Access)
  • Queisser, Friedemann; Schreiber, Sebastian; Kratzer, Peter; Schützhold, Ralf
    Boltzmann relaxation dynamics of strongly interacting spinless fermions on a lattice
    In: Physical Review B Vol. 100 (2019) Nr. 24, pp. 245110
    ISSN: 2469-9969; 2469-9950
    Online Full Text: dx.doi.org/ (Open Access)
  • Klein, Benedikt P.; Morbec, Juliana M.; Franke, Markus; Greulich, Katharina K.; Sachs, Malte; Parhizkar, Shayan; Bocquet, François C.; Schmid, Martin; Hall, Samuel J.; Maurer, Reinhard J.; Meyer, Bernd; Tonner, Ralf; Kumpf, Christian; Kratzer, Peter; Gottfried, J. Michael
    Molecule-Metal Bond of Alternant versus Nonalternant Aromatic Systems on Coinage Metal Surfaces : Naphthalene versus Azulene on Ag(111) and Cu(111)
    In: Journal of Physical Chemistry C: Nanomaterials and Interfaces Vol. 123 (2019) Nr. 48, pp. 29219 - 29230
    ISSN: 1932-7455; 1932-7447
    Online Full Text: dx.doi.org/ Online Full Text (Open Access)
  • Zahedifar, Maedeh; Kratzer, Peter
    Phonon-induced electronic relaxation in a strongly correlated system : The Sn/Si(111) (√3×√3) adlayer revisited
    In: Physical Review B Vol. 100 (2019) Nr. 12, pp. 125427
    ISSN: 2469-9969; 2469-9950
    Online Full Text: dx.doi.org/ (Open Access)
  • Kratzer, Peter; Zahedifar, Maedeh
    Relaxation of electrons in quantum-confined states in Pb/Si(111) thin films from Master Equation with first-principles-derived rates
    In: New Journal of Physics: NJP Vol. 21 (2019) Nr. 12, pp. 123023
    ISSN: 1367-2630
    Online Full Text: dx.doi.org/ (Open Access)
  • Popescu, Voicu; Kratzer, Peter; Entel, Peter; Heiliger, Christian; Czerner, Michael; Tauber, Katarina; Töpler, Franziska; Herschbach, Christian; Fedorov, Dmitry V.; Gradhand, Martin; Mertig, Ingrid; Kováčik, Roman; Mavropoulos, Phivos; Wortmann, Daniel; Blügel, Stefan; Freimuth, Frank; Mokrousov, Yuriy; Wimmer, Sebastian; Ködderitzsch, Diemo; Seemann, Marten; Chadova, Kristina; Ebert, Hubert
    Spin caloric transport from density-functional theory
    In: Journal of Physics D: Applied Physics Vol. 52 (2019) Nr. 7, pp. 073001
    ISSN: 1361-6463; 0022-3727
    Online Full Text: dx.doi.org/ Online Full Text (Open Access)
  • Suzuki, T.; Lawrence, J.; Morbec, J.M.; Kratzer, Peter; Costantini, G.
    Surface structural phase transition induced by the formation of metal-organic networks on the Si(111) - In surface
    In: Nanoscale Vol. 11 (2019) Nr. 45, pp. 21790 - 21798
    ISSN: 2040-3372; 2040-3364
    Online Full Text: dx.doi.org/ Online Full Text (Open Access)
  • Kratzer, Peter; Neugebauer, Jörg
    The basics of electronic structure theory for periodic systems
    In: Frontiers in Chemistry Vol. 7 (2019)
    ISSN: 2296-2646
    Online Full Text: dx.doi.org/ (Open Access)
  • Zahedifar, Maedeh; Kratzer, Peter
    Band structure and thermoelectric properties of half-Heusler semiconductors from many-body perturbation theory
    In: Physical Review B Vol. 97 (2018) Nr. 3, pp. 035204
    ISSN: 2469-9969; 2469-9950
    Online Full Text: dx.doi.org/
  • Rahman, Altaf Ur; Morbec, Juliana; Rahman, Gul; Kratzer, Peter
    Commensurate versus incommensurate heterostructures of group-III monochalcogenides
    In: Physical Review Materials Vol. 2 (2018) Nr. 9, pp. 094002
    ISSN: 2475-9953
    Online Full Text: dx.doi.org/ Online Full Text (Open Access)
  • Ur Rahman, Altaf; Rahman, Gul; Kratzer, Peter
    Enhanced electronic and magnetic properties by functionalization of monolayer GaS via substitutional doping and adsorption
    In: Journal of Physics: Condensed Matter Vol. 30 (2018) Nr. 19, pp. 195805
    ISSN: 1361-648X; 0953-8984
    Online Full Text: dx.doi.org/
  • Morbec, Juliana; Rahman, Gul; Kratzer, Peter
    Single-atom vacancy in monolayer phosphorene : A comprehensive study of stability and magnetism under applied strain
    In: Journal of Magnetism and Magnetic Materials Vol. 465 (2018) pp. 546 - 553
    ISSN: 0304-8853
    Online Full Text: dx.doi.org/ Online Full Text (Open Access)
  • Speiser, Eugen; Baumann, Arne; Chandola, Sandhya; Esser, Norbert; Zahedifar, Maedeh; Kratzer, Peter; Tegenkamp, Christoph
    Surface vibrations in the T4 and H_3 Pb phases on Si(111)
    In: Physical Review B Vol. 98 (2018) Nr. 19, pp. 195427
    ISSN: 2469-9969; 2469-9950
    Online Full Text: dx.doi.org/
  • Zahedifar, Maedeh; Kratzer, Peter
    Coupling of quantum well states and phonons in thin multilayer Pb films on Si(111)
    In: Physical Review B Vol. 96 (2017) Nr. 11, pp. 115442
    ISSN: 2469-9969; 2469-9950
    Online Full Text: dx.doi.org/
  • Hjort, Martin; Kratzer, Peter; Lehmann, Sebastian; Patel, Sahil J.; Dick, Kimberly A.; Palmstrøm, Chris J.; Timm, Rainer; Mikkelsen, Anders
    Crystal Structure Induced Preferential Surface Alloying of Sb on Wurtzite/Zinc Blende GaAs Nanowires
    In: Nano Letters Vol. 17 (2017) Nr. 6, pp. 3634 - 3640
    ISSN: 1530-6992; 1530-6984
    Online Full Text: dx.doi.org/
  • Kratzer, Peter; Tawfik, Sherif Abdulkader; Cui, Xiang Yuan; Stampfl, Catherine
    Detection of adsorbed transition-metal porphyrins by spin-dependent conductance of graphene nanoribbon
    In: RSC Advances Vol. 7 (2017) pp. 29112 - 29121
    ISSN: 2046-2069
    Online Full Text: dx.doi.org/ Online Full Text (Open Access)
  • Suzuki, Takayuki; Lawrence, James; Walker, Marc E.; Morbec, Juliana; Blowey, Phil J.; Yagyu, Kazuma; Kratzer, Peter; Costantini, Giovanni
    Indium coverage of the Si(111)- 7 × 3 -In surface
    In: Physical Review B Vol. 96 (2017) Nr. 3, pp. 035412
    ISSN: 2469-9969; 2469-9950
    Online Full Text: dx.doi.org/ Online Full Text (Open Access)
  • Rahman, Gul; Ur Rahman, Altaf; Kanwal, Saima; Kratzer, Peter
    Magnetic monolayer Li2N : Density Functional Theory calculations
    In: EPL (Europhysics Letters) Vol. 119 (2017) Nr. 5, pp. 57002
    ISSN: 1286-4854; 0295-5075
    Online Full Text: dx.doi.org/ (Open Access)
  • Popescu, Voicu; Kratzer, Peter; Wimmer, Sebastian; Ebert, Hubert
    Native defects in the Co2TiZ (Z=Si,Ge,Sn) full Heusler alloys : Formation and influence on the thermoelectric properties
    In: Physical Review B Vol. 96 (2017) Nr. 5, pp. 054443
    ISSN: 2469-9969; 2469-9950
    Online Full Text: dx.doi.org/ (Open Access)
  • Kratzer, Peter
    Spinning round : High-Performance Computing für maßgeschneiderte Materialien für die Informationstechnologie
    In: Unikate: Berichte aus Forschung und Lehre (2017) Nr. 50: Natur-, Ingenieur- und Wirtschaftswissenschaften - High-Performance und Cloud Computing, pp. 45 - 57
    ISBN: 978-3-934359-50-5 ISSN: 0944-6060; 1869-3881
    Online Full Text: dx.doi.org/ Online Full Text (Open Access)
  • Morbec, Juliana; Kratzer, Peter
    The role of van der Waals interactions in the adsorption of anthracene and pentacene on the Ag(111) surface
    In: The Journal of Chemical Physics (JCP) Vol. 146 (2017) Nr. 3, pp. 034702
    ISSN: 1089-7690; 0021-9606
    Online Full Text: dx.doi.org/ (Open Access)
  • Kaminski, Jakub W.; Kratzer, Peter; Ratsch, Christian
    Towards a standardized setup for surface energy calculations
    In: Physical Review B Vol. 95 (2017) Nr. 8, pp. 085408
    ISSN: 1095-3795; 1550-235X; 2469-9969; 0163-1829; 0556-2805; 1098-0121; 2469-9950
    Online Full Text: dx.doi.org/ Online Full Text (Open Access)
  • Fiedler, Gregor; Kratzer, Peter
    Ternary semiconductors NiZrSn and CoZrBi with half-Heusler structure : A first-principles study
    In: Physical Review B Vol. 94 (2016) Nr. 7, pp. 75203
    ISSN: 2469-9969; 2469-9950; 1098-0121; 1095-3795; 1550-235X; 0163-1829; 0556-2805
    Online Full Text: dx.doi.org/ (Open Access)
  • Fiedler, Gregor; Nausner, Lukas; Yang, Hu; Chen, Peixuan; Rastelli, Armando; Kratzer, Peter
    Thermoelectric properties of Ge/Si heterostructures: a combined theoretical and experimental study
    In: Physica Status Solidi (A): Applications and Materials Science Vol. 213 (2016) Nr. 3, pp. 524 - 532
    ISSN: 1862-6319; 1521-396X
    Online Full Text: dx.doi.org/
  • Fiedler, Gregor; Kratzer, Peter
    Thermoelectric properties of Half-Heusler heterostructures from ab initio calculations
    In: Journal of electronic materials Vol. 45 (2016) Nr. 3, pp. 1762 - 1766
    ISSN: 0361-5235; 1543-186X
    Online Full Text: dx.doi.org/
  • Geisler, Benjamin; Kratzer, Peter
    Atomic-scale detection of magnetic impurity interactions in bulk semiconductors
    In: Physical Review B: Condensed matter and materials physics Vol. 92 (2015) Nr. 10, pp. 100407
    ISSN: 1095-3795; 1550-235X; 2469-9969; 0163-1829; 0556-2805; 1098-0121; 2469-9950
    Online Full Text: dx.doi.org/ (Open Access)
  • Popescu, Voicu; Kratzer, Peter
    Large morphological sensitivity of the magneto-thermopower in Co/Cu multilayered systems
    In: New Journal of Physics (NJP) Vol. 17 (2015) Nr. 3, pp. 033036
    ISSN: 1367-2630
    Online Full Text: dx.doi.org/ Online Full Text (Open Access)
  • Holuj, Paulina; Euler, Christoph; Balke, Benjamin; Kolb, Ute; Fiedler, Gregor; Müller, Mathis M.; Jaeger, Tino; Chávez Angel, Emigdio; Kratzer, Peter; Jakob, Gerhard
    Reduced thermal conductivity of TiNiSn/HfNiSn superlattices
    In: Physical Review B: Condensed matter and materials physics Vol. 92 (2015) Nr. 12, pp. 125436
    ISSN: 1095-3795; 1550-235X; 2469-9969; 0163-1829; 0556-2805; 1098-0121; 2469-9950
    Online Full Text: dx.doi.org/ (Open Access)
  • Geisler, Benjamin; Kratzer, Peter
    Spincaloric properties of epitaxial Co2MnSi/MgO/Co2MnSi magnetic tunnel junctions
    In: Physical Review B: Condensed matter and materials physics Vol. 92 (2015) Nr. 14, pp. 144418
    ISSN: 1095-3795; 1550-235X; 2469-9969; 0163-1829; 0556-2805; 1098-0121; 2469-9950
    Online Full Text: dx.doi.org/ (Open Access)
  • Syed, Abdul Samad; Trontl, Vesna M.; Ligges, Manuel; Sakong, Sung; Kratzer, Peter; Lükermann, Daniel; Zhou, Ping; Avigo, Isabella; Pfnür, Herbert; Tegenkamp, Christoph; Bovensiepen, Uwe
    Unoccupied electronic structure and momentum-dependent scattering dynamics in Pb/Si(557) nanowire arrays
    In: Physical Review B: Condensed matter and materials physics Vol. 92 (2015) Nr. 13, pp. 134301
    ISSN: 1095-3795; 1550-235X; 2469-9969; 0163-1829; 0556-2805; 1098-0121; 2469-9950
    Online Full Text: dx.doi.org/; Online Full Text: dx.doi.org/ (Open Access)
  • Kratzer, Peter; Bejenari, Igor
    Atomistic calculation of the thermoelectric properties of Si nanowires
    In: Physical Review B: Condensed matter and materials physics Vol. 90 (2014) pp. 045429
    ISSN: 1095-3795; 1550-235X; 2469-9969; 0163-1829; 0556-2805; 1098-0121; 2469-9950
    Online Full Text: dx.doi.org/ (Open Access)
  • Hjort, Martin; Lehmann, Sebastian; Knutsson, Johan; Zakharov, Alexei; Du, Yaojun; Sakong, Sung; Timm, Rainer; Nylund, Gustav; Lundgren, Edvin; Kratzer, Peter; Dick, Kimberly; Mikkelsen, Anders
    Electronic and structural Differences between Wurtzite and Zinc Blende InAs Nanowire Surfaces : Experiment and Theory
    In: ACS Nano Vol. 8 (2014) Nr. 12, pp. 12346 - 12355
    ISSN: 1936-086X; 1936-0851
    Online Full Text: dx.doi.org/ (Open Access)
  • Comtesse, Denis; Geisler, Benjamin; Entel, Peter; Kratzer, Peter; Szunyogh, László
    First-principles study of spin-dependent thermoelectric properties of half-metallic Heusler thin films between platinum leads
    In: Physical Review B: Condensed matter and materials physics Vol. 89 (2014) Nr. 9, pp. 094410
    ISSN: 1095-3795; 1550-235X; 2469-9969; 0163-1829; 0556-2805; 1098-0121; 2469-9950
    Online Full Text: dx.doi.org/
  • Geisler, Benjamin; Kratzer, Peter; Popescu, Voicu
    Interplay of growth mode and thermally induced spin accumulation in epitaxial Al/Co2TiSi/Al and Al/Co2TiGe/Al contacts
    In: Physical Review B: Condensed matter and materials physics Vol. 89 (2014) Nr. 18, pp. 184422
    ISSN: 1095-3795; 1550-235X; 2469-9969; 0163-1829; 0556-2805; 1098-0121; 2469-9950
    Online Full Text: dx.doi.org/ (Open Access)
  • Gutjahr, Johann; Sakong, Sung; Kratzer, Peter
    Interplay of hydrogen treatment and nitrogen doping in ZnO nanoparticles : a first-principles study
    In: Nanotechnology Vol. 25 (2014) Nr. 14, pp. 145204
    ISSN: 1361-6528; 0957-4484
    Online Full Text: dx.doi.org/
  • Du, Yaojun A.; Sakong, Sung; Kratzer, Peter
    As vacancies, Ga antisites, and Au impurities in zinc blende and wurtzite GaAs nanowire segments from first principles
    In: Physical Review B: Condensed matter and materials physics Vol. 87 (2013) Nr. 7, pp. 075308-1 - 075308-11
    ISSN: 1095-3795; 1550-235X; 2469-9969; 0163-1829; 0556-2805; 1098-0121; 2469-9950
    Online Full Text: dx.doi.org/
  • Sakong, Sung; Du, Yaoyun A.; Kratzer, Peter
    Atomistic modeling of the Au droplet–GaAs interface for size-selective nanowire growth
    In: Physical Review B: Condensed matter and materials physics Vol. 88 (2013) Nr. 15, pp. 155309-1 - 155309-9
    ISSN: 1095-3795; 1550-235X; 2469-9969; 0163-1829; 0556-2805; 1098-0121; 2469-9950
    Online Full Text: dx.doi.org/
  • Sakong, Sung; Gutjahr, Johann; Kratzer, Peter
    Comparison of density functionals for nitrogen impurities in ZnO
    In: The Journal of Chemical Physics (JCP) Vol. 138 (2013) pp. 234702-1 - 234702-8
    ISSN: 1089-7690; 0021-9606
    Online Full Text: dx.doi.org/
  • Sakong, Sung; Du, Yaojun A.; Kratzer, Peter
    Interface defects and impurities at the growth zone of Au-catalyzed GaAs nanowire from first principles
    In: Physica Status Solidi (RRL): Rapid Research Letters Vol. 7 (2013) Nr. 10, pp. 882 - 885
    ISSN: 1862-6254; 1862-6270
    Online Full Text: dx.doi.org/
  • Popescu, Voicu; Kratzer, Peter
    Large Seebeck magnetic anisotropy in thin Co films embedded in Cu determined by ab initio investigations
    In: Physical Review B: Condensed matter and materials physics Vol. 88 (2013) Nr. 10, pp. 104425
    ISSN: 1095-3795; 1550-235X; 2469-9969; 0163-1829; 0556-2805; 1098-0121; 2469-9950
    Online Full Text: dx.doi.org/
  • Sakong, Sung; Kratzer, Peter; Wall, Simone; Kalus, Annika; Horn-von Hoegen, Michael
    Mode conversion and long-lived vibrational modes in lead monolayers on silicon (111) after femtosecond laser excitation : a molecular dynamics simulation
    In: Physical Review B: Condensed matter and materials physics Vol. 88 (2013) pp. 115419-1 - 115419-8
    ISSN: 1095-3795; 1550-235X; 2469-9969; 0163-1829; 0556-2805; 1098-0121; 2469-9950
    Online Full Text: dx.doi.org/
  • Geisler, Benjamin; Kratzer, Peter
    Strain stabilization and thickness dependence of magnetism in epitaxial transition metal monosilicide thin lms on Si(111).
    In: Physical Review B: Condensed matter and materials physics Vol. 88 (2013) Nr. 11, 115433-1 (13 pages)
    ISSN: 1095-3795; 1550-235X; 2469-9969; 0163-1829; 0556-2805; 1098-0121; 2469-9950
    Online Full Text: dx.doi.org/
  • Suzuki, Takayuki; Lutz, Theresa; Geisler, Benjamin; Kratzer, Peter; Kern, Klaus; Costatini, Giovanni
    Surface morphology of MnSi thin films grown on Si(111)
    In: Surface Science Vol. 617 (2013) pp. 106 - 112
    ISSN: 0039-6028; 1879-2758
    Online Full Text: dx.doi.org/
  • Fiedler, Gregor; Kratzer, Peter
    Theoretical prediction of improved figure-of-merit in Si/Ge quantum dot superlattices
    In: New Journal of Physics (NJP) Vol. 15 (2013) pp. 125010
    ISSN: 1367-2630
    Online Full Text: dx.doi.org/ (Open Access)
  • Nayak, Sanjeev; Gruner, Markus Ernst; Sakong, Sung; Sil, Shreekantha; Kratzer, Peter; Behera, Surjyo N.; Entel, Peter
    Anisotropic ferromagnetism in carbon-doped zinc oxide from first-principles studies
    In: Physical Review B: Condensed matter and materials physics Vol. 86 (2012) Nr. 5, pp. 054441
    ISSN: 1095-3795; 1550-235X; 2469-9969; 0163-1829; 0556-2805; 1098-0121; 2469-9950
    Online Full Text: dx.doi.org/
  • Kratzer, Peter; Sakong, Sung; Pankoke, Volker
    Catalytic role of gold nanoparticle in GaAs nanowire growth : A density functional theory study
    In: Nano Letters Vol. 12 (2012) Nr. 2, pp. 943 - 948
    ISSN: 1530-6992; 1530-6984
    Online Full Text: dx.doi.org/
  • Geisler, Benjamin; Kratzer, Peter; Suzuki, Takayuki; Lutz, Theresa; Costantini, Giovanni; Kern, Klaus
    Growth mode and atomic structure of MnSi thin films on Si(111)
    In: Physical Review B: Condensed matter and materials physics Vol. 86 (2012) Nr. 11, pp. 115428
    ISSN: 1095-3795; 1550-235X; 2469-9969; 0163-1829; 0556-2805; 1098-0121; 2469-9950
    Online Full Text: dx.doi.org/
  • Pankoke, Volker; Sakong, Sung; Kratzer, Peter
    Role of sidewall diffusion in GaAs nanowire growth : a first-principles study
    In: Physical Review B: Condensed matter and materials physics Vol. 86 (2012) Nr. 8, pp. 085425
    ISSN: 1095-3795; 1550-235X; 2469-9969; 0163-1829; 0556-2805; 1098-0121; 2469-9950
    Online Full Text: dx.doi.org/
  • Fichthorn, Kristen A.; Tiwary, Yogesh; Hammerschmidt, Thomas; Kratzer, Peter; Scheffler, Matthias
    An analytic many-body potential for GaAs(001) homoepitaxy : bulk and surface properties
    In: Physical Review B: Condensed matter and materials physics Vol. 83 (2011) Nr. 19, pp. 195328
    ISSN: 1095-3795; 1550-235X; 2469-9969; 0163-1829; 0556-2805; 1098-0121; 2469-9950
    Online Full Text: dx.doi.org/
  • Pankoke, Volker; Kratzer, Peter; Sakong, Sung
    Calculation of the diameter-dependent polytypism in GaAs nanowires from an atomic motif expansion of the formation energy
    In: Physical Review B: Condensed matter and materials physics Vol. 84 (2011) Nr. 7, pp. 075455
    ISSN: 1095-3795; 1550-235X; 2469-9969; 0163-1829; 0556-2805; 1098-0121; 2469-9950
    Online Full Text: dx.doi.org/
  • Sakong, Sung; Kratzer, Peter
    Density functional study of carbon doping in ZnO
    In: Semiconductor Science and Technology Vol. 26 (2011) Nr. 1, pp. 014038
    ISSN: 1361-6641; 0268-1242
    Online Full Text: dx.doi.org/
  • Sakong, Sung; Kratzer, Peter
    Isotopic effect on the vibrational lifetime of the carbon-deuterium stretch excitation on graphene
    In: The Journal of Chemical Physics (JCP) Vol. 135 (2011) Nr. 11, pp. 114506
    ISSN: 1089-7690; 0021-9606
    Online Full Text: dx.doi.org/
  • Rosini, Marcello; Kratzer, Peter; Magri, Rita
    Effects of wetting layer structure on surface phase stability and on indium surface diffusion
    In: Physica status solidi C: Current topics in solid state physics / 12th International Conference on the Formation of Semiconductor Interfaces: From Semiconductor to Nanoscience and Applications with Biology, ICFSI-12; Weimar; Germany; 5 July 2009 through 10 July 2009 Vol. 7 (2010) Nr. 2, pp. 181 - 184
    ISSN: 1862-6351
    Online Full Text: dx.doi.org/
  • Hagemann, Ulrich; Timmer, Matthias; Krix, David; Kratzer, Peter; Nienhaus, Hermann
    Electronic excitations in magnesium epitaxy: Experiment and theory
    In: Physical Review B: Condensed matter and materials physics Vol. 82 (2010) Nr. 15, 155420-1-9
    ISSN: 1095-3795; 1550-235X; 2469-9969; 0163-1829; 0556-2805; 1098-0121; 2469-9950
    Online Full Text: dx.doi.org/
  • Sakong, Sung; Kratzer, Peter
    Hydrogen vibrational modes on graphene and relaxation of the C–H stretch excitation from first-principles calculations
    In: The Journal of Chemical Physics (JCP) Vol. 133 (2010) Nr. 5, S. 054505/1-8
    ISSN: 1089-7690; 0021-9606
    Online Full Text: dx.doi.org/
  • Ludwig, Christian D. R.; Gruhn, Thomas; Felser, Claudia; Schilling, Tanja; Windeln, Johannes; Kratzer, Peter
    Indium-Gallium Segregation in CuIn_xGa_{1-x}Se_2: Ab Initio–Based Monte Carlo Study
    In: Physical Review Letters Vol. 105 (2010) Nr. 2, S. 025702/1-4
    ISSN: 1079-7114; 0031-9007
    Online Full Text: dx.doi.org/
  • Dil, Jan Hugo; Hülsen, Björn; Kampen, Thorsten U.; Kratzer, Peter; Horn, Karsten P.
    Influence of the substrate lattice structure on the formation of quantum well states in thin In and Pb films on silicon
    In: Journal of Physics: Condensed Matter Vol. 22 (2010) Nr. 13, pp. 135008
    ISSN: 1361-648X; 0953-8984
    Online Full Text: dx.doi.org/
  • Wu, Hua; Stroppa, Alessandro; Sakong, Sung; Picozzi, Silvia; Scheffler, Matthias; Kratzer, Peter
    Magnetism in C or N-doped MgO and ZnO: density-functional study of impurity pairs
    In: Physical Review Letters Vol. 105 (2010) Nr. 26, 267203/1-4
    ISSN: 1079-7114; 0031-9007
    Online Full Text: dx.doi.org/
  • Fomin, Vladimir M.; Kratzer, Peter
    Modeling of minibands and electronic transport in one-dimensional stacks of InAs/GaAs quantum dots
    In: Physica E: Low-dimensional Systems and Nanostructures Vol. 42 (2010) Nr. 4, pp. 906 - 910
    ISSN: 1386-9477
    Online Full Text: dx.doi.org/
  • Hashemifar, S. Javad; Kratzer, Peter; Scheffler, Matthias
    Stable structure and magnetic state of ultrathin CrAs films on GaAs(001) : A density functional theory study
    In: Physical Review B: Condensed matter and materials physics Vol. 82 (2010) Nr. 21, pp. 214417
    ISSN: 1095-3795; 1550-235X; 2469-9969; 0163-1829; 0556-2805; 1098-0121; 2469-9950
    Online Full Text: dx.doi.org/ (Open Access)
  • Timmer, Matthias; Kratzer, Peter
    Theoretical investigation of the influence of isotope mass on chemicurrents during adsorption of H on K(110)
    In: Surface Science Vol. 604 (2010) Nr. 17-18, pp. 1452 - 1458
    Online Full Text: dx.doi.org/
  • Fomin, Vladimir M.; Kratzer, Peter
    Thermoelectric transport in periodic one-dimensional stacks of InAs/GaAs quantum dots
    In: Physical Review B: Condensed matter and materials physics Vol. 82 (2010) Nr. 4, 045318/1-10
    ISSN: 1095-3795; 1550-235X; 2469-9969; 0163-1829; 0556-2805; 1098-0121; 2469-9950
    Online Full Text: dx.doi.org/
  • Kratzer, Peter; Hammerschmidt, T.
    Atomic processes in molecular beam epitaxy on strained InAs(137) : A density-functional theory study
    In: Physical Review B: Condensed matter and materials physics Vol. 80 (2009) Nr. 3, 035324/1-7
    ISSN: 1095-3795; 1550-235X; 2469-9969; 0163-1829; 0556-2805; 1098-0121; 2469-9950
    Online Full Text: dx.doi.org/ Online Full Text (Open Access)
  • Timmer, Matthias; Kratzer, Peter
    Electron-hole spectra created by adsorption on metals from density functional theory
    In: Physical Review B: Condensed matter and materials physics Vol. 79 (2009) Nr. 16, pp. 165407
    ISSN: 1095-3795; 1550-235X; 2469-9969; 0163-1829; 0556-2805; 1098-0121; 2469-9950
    Online Full Text: dx.doi.org/ (Open Access)
  • Rosini, Marcello; Kratzer, Peter; Magri, Rita
    In adatom diffusion on InxGa1−xAs/GaAs(001) : effects of strain, reconstruction and composition
    In: Journal of Physics: Condensed Matter Vol. 21 (2009) Nr. 35, pp. 355007
    ISSN: 1361-648X; 0953-8984
    Online Full Text: dx.doi.org/
  • Rosini, M.; Righi, M. C.; Kratzer, Peter; Magri, R.
    Indium Surface diffusion on InAs (2 x 4)-reconstructed wetting layers on GaAs(001)
    In: Physical Review B: Condensed matter and materials physics Vol. 79 (2009) 075302/1-7
    ISSN: 1095-3795; 1550-235X; 2469-9969; 0163-1829; 0556-2805; 1098-0121; 2469-9950
    Online Full Text: dx.doi.org/
  • Sakong, Sung; Kratzer, Peter; Han, Xu; Balgar, Thorsten; Hasselbrink, Eckart
    Isotope Effects in the Vibrational Lifetime of Hydrogen on Germanium(100) : Theory and Experiment
    In: The Journal of Chemical Physics (JCP) Vol. 131 (2009) pp. 124502
    ISSN: 1089-7690; 0021-9606
    Online Full Text: dx.doi.org/ Online Full Text
  • Hilner, Emelie; Zakharov, Alexei A.; Schulte, Karina; Kratzer, Peter; Andersen, Jesper N.; Lundgren, Edvin; Mikkelsen, Anders
    Ordering of the nanoscale step morphology as a mechanism for droplet self-propulsion
    In: Nano Letters Vol. 9 (2009) pp. 2710 - 2714
    ISSN: 1530-6992; 1530-6984
    Online Full Text: dx.doi.org/
  • Hortamani, Mahboubeh; Sandratskii, Leonid; Kratzer, Peter; Mertig, Ingrid
    Searching for Si-based spintronics by first principles calculations
    In: New Journal of Physics (NJP) Vol. 11 (2009) pp. 125009
    ISSN: 1367-2630
    Online Full Text: dx.doi.org/ (Open Access)
  • Hülsen, Björn; Scheffler, Matthias; Kratzer, Peter
    Structural Stability and Magnetic and Electronic Properties of Co_2MnSi(001)/MgO Heterostructures: A Density-Functional Theory Study
    In: Physical Review Letters Vol. 103 (2009) S. 046802/1-4
    ISSN: 1079-7114; 0031-9007
    Online Full Text: dx.doi.org/
  • Kratzer, Peter; Chakrabarti, Aparna; Liu, Quincy K. K.; Scheffler, Matthias
    Theory of shape evolution of InAs quantum dots on In0.5Ga0.5As/InP(001) substrate
    In: New Journal of Physics (NJP) Vol. 11 (2009) pp. 073018
    ISSN: 1367-2630
    Online Full Text: dx.doi.org/ (Open Access)
  • Hülsen, Björn; Kratzer, Peter; Scheffler, M.
    Thermodynamics of the Heusler alloy Co_2-x Mn_1+x Si: A combined density functional theory and cluster expansion study
    In: Physical Review B: Condensed matter and materials physics Vol. 79 (2009) 094407/1-9
    ISSN: 1095-3795; 1550-235X; 2469-9969; 0163-1829; 0556-2805; 1098-0121; 2469-9950
    Online Full Text: dx.doi.org/
  • Richter, M.; Carmele, A.; Butscher, S.; Bücking, N.; Milde, F.; Kratzer, Peter; Scheffler, M.; Knorr, A.
    Two-dimensional electron gases: Theory of ultrafast dynamics of electron-phonon interactions in graphene, surfaces, and quantum wells
    In: Journal of Applied Physics Vol. 105 (2009) S. 122409/1-7
    ISSN: 0021-8979; 1089-7550
    Online Full Text: dx.doi.org/
  • Rosini, M.; Magri, R.; Kratzer, Peter
    Adsorption of Indium on a Indium wetting layer deposited on the GaAs(001) surface
    In: Physical Review B: Condensed matter and materials physics Vol. 77 (2008) 165323/1-11
    ISSN: 1095-3795; 1550-235X; 2469-9969; 0163-1829; 0556-2805; 1098-0121; 2469-9950
    Online Full Text: dx.doi.org/
  • Hammerschmidt, T.; Kratzer, Peter; Scheffler, M.
    Analytical Many-Body Potential for the Investigation of InAs/GaAs surfaces and nanostructures: Application to the formation energy of InAs quantum Dots
    In: Physical Review B: Condensed matter and materials physics Vol. 77 (2008) 235303/1-16
    ISSN: 1095-3795; 1550-235X; 2469-9969; 0163-1829; 0556-2805; 1098-0121; 2469-9950
    Online Full Text: dx.doi.org/
  • Kratzer, Peter
    Atomarchitektur à la Monte Carlo : Oberflächen aus dem Baukasten des theoretischen Physikers
    In: Essener Unikate: Berichte aus Forschung und Lehre (2008) Nr. 32: Naturwissenschaften - Physik: Energieumwandlungen an Oberflächen, pp. 100 - 109
    ISSN: 1869-3881
    Online Full Text: dx.doi.org/ Online Full Text (Open Access)
  • Kratzer, Peter
    Atomistic Modeling of Surface Diffusion and Epitaxial Growth
    In: Oberwolfach reports : OWR Vol. 5 (2008) Nr. 2, pp. 1108 - 1111
    ISSN: 1660-8933
    Online Full Text: dx.doi.org/
  • Bisson, R.; Philippe, L.; Chatelet, M.; Kratzer, Peter
    Comment on "Angular distributions of H-induced HD and D_2 desorptions from the Si(100) surfaces"
    In: The Journal of Chemical Physics (JCP) Vol. 128 (2008) 017101/1-4
    ISSN: 1089-7690; 0021-9606
    Online Full Text: dx.doi.org/
  • Sakong, Sung; Kratzer, Peter; Han, Xu; Laß, Kristian; Hasselbrink, Eckart
    Density-Functional Theory Study of Vibrational Relaxation of CO Stretching Excitation on Si(100)
    In: J. Chem. Phys. Vol. 129 (2008) pp. 174702
    Online Full Text: dx.doi.org/
  • Hilner, Emelie; Håkanson, Ulf; Fröberg, Linus E.; Karlsson, Martin; Kratzer, Peter; Lundgren, Edvin; Samuelson, Lars; Mikkelsen, Anders
    Direct atomic scale imaging of III−V nanowire surfaces
    In: Nano Letters Vol. 11 (2008) Nr. 8, pp. 3978 - 3982
    ISSN: 1530-6992; 1530-6984
    Online Full Text: dx.doi.org/
  • Hortamani, M.; Sandratskii, L.; Kratzer, Peter; Mertig, I.; Scheffler, M.
    Exchange interactions and critical temperature of bulk and thin films of MnSi: A density functional theory study
    In: Physical Review B: Condensed matter and materials physics Vol. 78 (2008) 104402/1-9
    ISSN: 1095-3795; 1550-235X; 2469-9969; 0163-1829; 0556-2805; 1098-0121; 2469-9950
    Online Full Text: dx.doi.org/
  • Buecking, N.; Kratzer, Peter; Scheffler, M.; Knorr, A.
    Linking Density Functional Theory and Density Matrix Theory: picosecond electron relaxation at the Si(100) surface
    In: Physical Review B: Condensed matter and materials physics Vol. 77 (2008) 233305/1-4
    ISSN: 1095-3795; 1550-235X; 2469-9969; 0163-1829; 0556-2805; 1098-0121; 2469-9950
    Online Full Text: dx.doi.org/
  • Zakeri Lori, Khalil; Hashemifar, S. Javad; Lindner, Jürgen; Barsukov, Igor; Meckenstock, Ralf; Kratzer, Peter; Frait, Zdenek; Farle, Michael
    Spin and orbital magnetism in ordered Fe3±δSi1∓δ binary Heusler structures : theory versus experiment
    In: Physical Review B: Condensed matter and materials physics Vol. 77 (2008) Nr. 10, 104430/1-5
    ISSN: 1095-3795; 1550-235X; 2469-9969; 0163-1829; 0556-2805; 1098-0121; 2469-9950
    Online Full Text: dx.doi.org/
  • Wu, H.; Kratzer, Peter; Scheffler, M.
    Density-Functional Theory Study of Half-Metallic Heterostructures: Interstitial Mn in Si
    In: Physical Review Letters Vol. 98 (2007) 117202/1-4
    ISSN: 1079-7114; 0031-9007
    Online Full Text: dx.doi.org/
  • Hortamani, Mahbube; Kratzer, Peter; Scheffler, Matthias
    Density-functional study of Mn monosilicide on the Si(111) surface: Film formation versus island nucleation
    In: Physical Review B: Condensed matter and materials physics Vol. 76 (2007) 235426/1-9
    ISSN: 1095-3795; 1550-235X; 2469-9969; 0163-1829; 0556-2805; 1098-0121; 2469-9950
    Online Full Text: dx.doi.org/
  • Lawrenz, M.; Kratzer, Peter; Schwalb, C. H.; Dürr, M.; Höfer, U.
    Diffusion Pathways of Hydrogen across the steps of a vicinal Si(001) surface
    In: Physical Review B: Condensed matter and materials physics Vol. 75 (2007) 125424/1-6
    ISSN: 1095-3795; 1550-235X; 2469-9969; 0163-1829; 0556-2805; 1098-0121; 2469-9950
    Online Full Text: dx.doi.org/
  • Santoprete, R.; Kratzer, Peter; Scheffler, M.; Capaz, R. B.; Koiller, B.
    Effect of post-growth annealing on the optical properties of InAs/GaAs quantum dots: A tight-binding study
    In: Journal of Applied Physics Vol. 102 (2007) 023711/1-8
    ISSN: 0021-8979; 1089-7550
    Online Full Text: dx.doi.org/
  • Hammerschmidt, T.; Kratzer, Peter; Scheffler, M.
    Elastic Response of Cubic Crystals to Biaxial Strain: Analytic Results and Comparison to Density Functional Theory for InAs
    In: Physical Review B: Condensed matter and materials physics Vol. 75 (2007) Nr. 23, 235328/1-6
    ISSN: 1095-3795; 1550-235X; 2469-9969; 0163-1829; 0556-2805; 1098-0121; 2469-9950
    Online Full Text: dx.doi.org/
  • Krause, M.R.; Stollenwerk, A.J.; Reed, J.; LaBella, V.P.; Hortamani, M.; Kratzer, Peter; Scheffler, M.
    Electronic structure changes of Si(001)(2_1) from subsurface Mn observed by STM.
    In: Physical Review B: Condensed matter and materials physics Vol. 75 (2007) pp. 205326
    ISSN: 1095-3795; 1550-235X; 2469-9969; 0163-1829; 0556-2805; 1098-0121; 2469-9950
  • Kratzer, Peter; Hashemifar, S. Javad; Wu, Hua; Hortamani, Mahbube; Scheffler, Matthias
    Transition-metal silicides as materials for magnet-semiconductor heterostructures
    In: Journal of Applied Physics A Vol. 101 (2007) 081725/1-5
    Online Full Text: dx.doi.org/
  • Seguin, R.; Schliwa, A.; Germann, T. D.; Rodt, S.; Pötschke, K.; Strittmatter, A.; Pohl, U. W.; Bimberg, D.; Winkelnkemper, M.; Hammerschmidt, T.; Kratzer, Peter
    Control of fine-structure splitting and excitonic binding energies in selected individual InAs/GaAs quantum dots
    In: Applied Physics Letters Vol. 89 (2006) 263109/1-3
    Online Full Text: dx.doi.org/
  • Hortamani, M.; Wu, H.; Kratzer, Peter; Scheffler, M.
    Epitaxy of Mn on Si(001): Adsorption, surface diffusion, and magnetic properties studied by density-functional theory
    In: Physical Review B: Condensed matter and materials physics Vol. 74 (2006) 205305/1-10
    ISSN: 1095-3795; 1550-235X; 2469-9969; 0163-1829; 0556-2805; 1098-0121; 2469-9950
    Online Full Text: dx.doi.org/
  • Chakrabarti, Aparna; Kratzer, Peter; Scheffler, M.
    Surface reconstructions and atomic ordering in In_x Ga_1-x As(001) films: A density functional theory study
    In: Physical Review B: Condensed matter and materials physics Vol. 74 (2006) 245328/1-11
    ISSN: 1095-3795; 1550-235X; 2469-9969; 0163-1829; 0556-2805; 1098-0121; 2469-9950
    Online Full Text: dx.doi.org/
  • Hashemifar, S. Javad; Kratzer, Peter; Scheffler, Matthias
    Preserving the half-metallicity at the Heusler alloyCo2MnSi(001)surface: : a density functional theory study
    In: Physical Review Letters Vol. 94 (2005) Nr. 9, pp. 096402-1 - 096402-4
    ISSN: 1079-7114; 0031-9007
    Online Full Text: dx.doi.org/ Online Full Text
  • LaBella, Vincent P.; Yang, Heebeom; Bullock, D. W.; Thibado, Paul M.; Kratzer, Peter; Scheffler, Matthias
    Atomic structure of the GaAs(001)−(2×4) surface resolved using scanning tunneling microscopy and first-principles theory : a novel STM imaging mechanism used to resolve the atomic structure of the As-rich GaAs(001)-(2x4) surface
    In: Physical Review Letters Vol. 83 (1999) Nr. 15, pp. 2989 - 2992
    ISSN: 1079-7114; 0031-9007
    Online Full Text: dx.doi.org/ Online Full Text
  • Wang, L.G.; Kratzer, Peter; Scheffler, Matthias; Moll, Nikolaj
    Formation and stability of self-assembled coherent Islands in highly mismatched heteroepitaxy
    In: Physical Review Letters Vol. 82 (1999) Nr. 20, pp. 4042 - 4045
    ISSN: 1079-7114; 0031-9007
    Online Full Text: dx.doi.org/ Online Full Text
  • Kratzer, Peter; Hammer, Bjørk; Nørskov, Jens Kehlet
    A theoretical study of CH 4 dissociation on pure and gold‐alloyed Ni(111) surfaces dissociation on pure and gold-alloyed Ni(111) surfaces
    In: The Journal of Chemical Physics (JCP) Vol. 105 (1996) Nr. 13, pp. 5595 - 5604
    ISSN: 1089-7690; 0021-9606
    Online Full Text: dx.doi.org/ Online Full Text

    • Book articles / Proceedings papers

  • Popescu, Voicu; Kratzer, Peter
    Anisotropic magneto-thermopower in M/Co/M (M=Cu,Pd,Pt) trilayer systems
    In: NIC Symposium 2016, 11-12 February, Jülich, Germany: Proceedings / 8th NIC-Symposium In Memory of Walter Nadler, 11. and 12. February 2016 / Binder, Kurt; Müller, Marcus; Kremer, Manfred; Schnurpfeil, Alexander (Eds.) 2016, pp. 217 - 224
    ISBN: 978-3-95806-109-5; 3-95806-109-5
    Online Full Text (Open Access)
  • Herper, Heike; Kratzer, Peter; Wende, Heiko; Krumme, Bernhard; Westerholt, Kurt; Entel, Peter
    Ferromagnetic Heusler alloy thin films : Electronic properties and magnetic moment formation
    In: Magnetic nanostructures: Spin dynamics and spin transport / Zabel, Hartmut; Farle, Michael (Eds.) 2013, pp. 119 - 162
    ISBN: 978-3-642-32041-5; 978-3-642-32042-2
    Online Full Text: dx.doi.org/
  • Kratzer, Peter
    Monte Carlo and kinetic Monte Carlo Methods - a tutorial
    In: Multiscale Simulation Methods in Molecular Sciences - Lecture Notes, NIC Series / Grotendorst, J.; Attig, N.; Blügel, S.; Marx, D. (Eds.) 2009, pp. 51 - 76
    Online Full Text
  • Richter, Marten; Butscher, Stefan; Bücking, Norbert; Milde, Frank; Weber, Carsten; Kratzer, Peter; Scheffler, Matthias; Knorr, Andreas
    Theory of ultrafast dynamics of electron-phonon interactions in two dimensional electron gases: Semiconductor quantum wells, surfaces and graphene
    In: Advances in Solid State Physics / Haug, Rolf (Eds.) 2008, pp. 281 - 292
    ISBN: 978-3-540-85858-4
    Online Full Text
  • Shchukin, V. A.; Schöll, E.; Kratzer, Peter
    Thermodynamics and Kinetics of Quantum Dot Growth
    In: Semiconductor nanostructures / Bimberg, D. (Eds.) 2008, pp. 1 - 39
    ISBN: 978-3-540-77898-1; 978-3-540-77899-8
    Online Full Text

Contact information

Prof. Dr. Peter Kratzer

Faculty of Physics
University of Duisburg-Essen
Lotharstr. 1
Room: MG 371
47048 Duisburg
Email
Phone: +49-(0)203-379-3313
Fax: +49-(0)203-379-4732

Secretary

Annemarie Tappert, M.A. 

Room: MG 324
Email
Phone: +49-(0)203-379-4731
Fax: +49-(0)203-379-4732

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