List of publications
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A fresh look at the structure of aromatic thiols on Au surfaces from theory and experimentIn: The Journal of Chemical Physics (JCP) Vol. 155 (2021) Nr. 4,
ISSN: 1089-7690; 0021-9606Online Full Text: dx.doi.org/ (Open Access) -
All-electron real-time and imaginary-time time-dependent density functional theory within a numeric atom-centered basis function frameworkIn: The Journal of Chemical Physics (JCP) Vol. 155 (2021) Nr. 15,
ISSN: 1089-7690; 0021-9606Online Full Text: dx.doi.org/ (Open Access) -
First-principles computational exploration of ferromagnetism in monolayer GaS via substitutional dopingIn: Journal of Physics: Condensed Matter Vol. 33 (2021) Nr. 31,
ISSN: 1361-648X; 0953-8984Online Full Text: dx.doi.org/ -
Magnetic exchange interactions in bilayer CrX3 (X=Cl,Br,and I) : A critical assessment of the DFT+U approachIn: Physical Review B Vol. 103 (2021) Nr. 22,
ISSN: 2469-9969; 2469-9950Online Full Text: dx.doi.org/ -
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; 1932-7447Online Full Text: dx.doi.org/ -
Chemisorption and physisorption at the metal/organic interface : Bond energies of naphthalene and azulene on coinage metal surfacesIn: Journal of Physical Chemistry C: Nanomaterials and Interfaces (2020)
ISSN: 1932-7455; 1932-7447Online Full Text: dx.doi.org/ Online Full Text (Open Access) -
Electronic correlation, magnetic structure, and magnetotransport in few-layer Cr I3In: Physical Review Materials Vol. 4 (2020) Nr. 10, pp. 104006
ISSN: 2475-9953Online Full Text: dx.doi.org/ (Open Access) -
Molybdenum Disulfide Nanoflakes Grown by Chemical Vapor Deposition on Graphite : Nucleation, Orientation, and Charge TransferIn: Journal of Physical Chemistry C: Nanomaterials and Interfaces Vol. 124 (2020) Nr. 4, pp. 2689 - 2697
ISSN: 1932-7447; 1932-7455Online Full Text: dx.doi.org/ (Open Access) -
Ab initio simulation of the structure and transport properties of zirconium and ferromagnetic cobalt contacts on the two-dimensional semiconductor WS2In: Physical Review B Vol. 99 (2019) Nr. 3, pp. 035418
ISSN: 2469-9969; 2469-9950Online Full Text: dx.doi.org/ (Open Access) -
Adsorption and dissociation of iron phthalocyanine on H/Si(111) : Impact of van der Waals interactions and perspectives for subsurface dopingIn: Physical Review B Vol. 99 (2019) Nr. 15, pp. 155433
ISSN: 2469-9969; 2469-9950Online Full Text: dx.doi.org/ (Open Access) -
Boltzmann relaxation dynamics of strongly interacting spinless fermions on a latticeIn: Physical Review B Vol. 100 (2019) Nr. 24, pp. 245110
ISSN: 2469-9969; 2469-9950Online Full Text: dx.doi.org/ (Open Access) -
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; 1932-7447Online Full Text: dx.doi.org/ Online Full Text (Open Access) -
Phonon-induced electronic relaxation in a strongly correlated system : The Sn/Si(111) (√3×√3) adlayer revisitedIn: Physical Review B Vol. 100 (2019) Nr. 12, pp. 125427
ISSN: 2469-9969; 2469-9950Online Full Text: dx.doi.org/ (Open Access) -
Relaxation of electrons in quantum-confined states in Pb/Si(111) thin films from Master Equation with first-principles-derived ratesIn: New Journal of Physics: NJP Vol. 21 (2019) Nr. 12, pp. 123023
ISSN: 1367-2630Online Full Text: dx.doi.org/ (Open Access) -
Spin caloric transport from density-functional theoryIn: Journal of Physics D: Applied Physics Vol. 52 (2019) Nr. 7, pp. 073001
ISSN: 1361-6463; 0022-3727Online Full Text: dx.doi.org/ Online Full Text (Open Access) -
Surface structural phase transition induced by the formation of metal-organic networks on the Si(111) - In surfaceIn: Nanoscale Vol. 11 (2019) Nr. 45, pp. 21790 - 21798
ISSN: 2040-3372; 2040-3364Online Full Text: dx.doi.org/ Online Full Text (Open Access) -
The basics of electronic structure theory for periodic systemsIn: Frontiers in Chemistry Vol. 7 (2019)
ISSN: 2296-2646Online Full Text: dx.doi.org/ (Open Access) -
Band structure and thermoelectric properties of half-Heusler semiconductors from many-body perturbation theoryIn: Physical Review B Vol. 97 (2018) Nr. 3, pp. 035204
ISSN: 2469-9969; 2469-9950Online Full Text: dx.doi.org/ -
Commensurate versus incommensurate heterostructures of group-III monochalcogenidesIn: Physical Review Materials Vol. 2 (2018) Nr. 9, pp. 094002
ISSN: 2475-9953Online Full Text: dx.doi.org/ Online Full Text (Open Access) -
Enhanced electronic and magnetic properties by functionalization of monolayer GaS via substitutional doping and adsorptionIn: Journal of Physics: Condensed Matter Vol. 30 (2018) Nr. 19, pp. 195805
ISSN: 1361-648X; 0953-8984Online Full Text: dx.doi.org/ -
Single-atom vacancy in monolayer phosphorene : A comprehensive study of stability and magnetism under applied strainIn: Journal of Magnetism and Magnetic Materials Vol. 465 (2018) pp. 546 - 553
ISSN: 0304-8853Online Full Text: dx.doi.org/ Online Full Text (Open Access) -
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; 2469-9950Online Full Text: dx.doi.org/ -
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; 2469-9950Online Full Text: dx.doi.org/ -
Crystal Structure Induced Preferential Surface Alloying of Sb on Wurtzite/Zinc Blende GaAs NanowiresIn: Nano Letters Vol. 17 (2017) Nr. 6, pp. 3634 - 3640
ISSN: 1530-6992; 1530-6984Online Full Text: dx.doi.org/ -
Detection of adsorbed transition-metal porphyrins by spin-dependent conductance of graphene nanoribbonIn: RSC Advances Vol. 7 (2017) pp. 29112 - 29121
ISSN: 2046-2069Online Full Text: dx.doi.org/ Online Full Text (Open Access) -
Indium coverage of the Si(111)- 7 × 3 -In surfaceIn: Physical Review B Vol. 96 (2017) Nr. 3, pp. 035412
ISSN: 2469-9969; 2469-9950Online Full Text: dx.doi.org/ Online Full Text (Open Access) -
Magnetic monolayer Li2N : Density Functional Theory calculationsIn: EPL (Europhysics Letters) Vol. 119 (2017) Nr. 5, pp. 57002
ISSN: 1286-4854; 0295-5075Online Full Text: dx.doi.org/ (Open Access) -
Native defects in the Co2TiZ (Z=Si,Ge,Sn) full Heusler alloys : Formation and influence on the thermoelectric propertiesIn: Physical Review B Vol. 96 (2017) Nr. 5, pp. 054443
ISSN: 2469-9969; 2469-9950Online Full Text: dx.doi.org/ (Open Access) -
Spinning round : High-Performance Computing für maßgeschneiderte Materialien für die InformationstechnologieIn: 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; 1869-3881Online Full Text: dx.doi.org/ Online Full Text (Open Access) -
The role of van der Waals interactions in the adsorption of anthracene and pentacene on the Ag(111) surfaceIn: The Journal of Chemical Physics (JCP) Vol. 146 (2017) Nr. 3, pp. 034702
ISSN: 1089-7690; 0021-9606Online Full Text: dx.doi.org/ (Open Access) -
Towards a standardized setup for surface energy calculationsIn: Physical Review B Vol. 95 (2017) Nr. 8, pp. 085408
ISSN: 1095-3795; 1550-235X; 2469-9969; 0163-1829; 0556-2805; 1098-0121; 2469-9950Online Full Text: dx.doi.org/ Online Full Text (Open Access) -
Ternary semiconductors NiZrSn and CoZrBi with half-Heusler structure : A first-principles studyIn: Physical Review B Vol. 94 (2016) Nr. 7, pp. 75203
ISSN: 2469-9969; 2469-9950; 1098-0121; 1095-3795; 1550-235X; 0163-1829; 0556-2805Online Full Text: dx.doi.org/ (Open Access) -
Thermoelectric properties of Ge/Si heterostructures: a combined theoretical and experimental studyIn: Physica Status Solidi (A): Applications and Materials Science Vol. 213 (2016) Nr. 3, pp. 524 - 532
ISSN: 1862-6319; 1521-396XOnline Full Text: dx.doi.org/ -
Thermoelectric properties of Half-Heusler heterostructures from ab initio calculationsIn: Journal of electronic materials Vol. 45 (2016) Nr. 3, pp. 1762 - 1766
ISSN: 0361-5235; 1543-186XOnline Full Text: dx.doi.org/ -
Atomic-scale detection of magnetic impurity interactions in bulk semiconductorsIn: 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; 2469-9950Online Full Text: dx.doi.org/ (Open Access) -
Large morphological sensitivity of the magneto-thermopower in Co/Cu multilayered systemsIn: New Journal of Physics (NJP) Vol. 17 (2015) Nr. 3, pp. 033036
ISSN: 1367-2630Online Full Text: dx.doi.org/ Online Full Text (Open Access) -
Reduced thermal conductivity of TiNiSn/HfNiSn superlatticesIn: 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; 2469-9950Online Full Text: dx.doi.org/ (Open Access) -
Spincaloric properties of epitaxial Co2MnSi/MgO/Co2MnSi magnetic tunnel junctionsIn: 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; 2469-9950Online Full Text: dx.doi.org/ (Open Access) -
Unoccupied electronic structure and momentum-dependent scattering dynamics in Pb/Si(557) nanowire arraysIn: 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; 2469-9950Online Full Text: dx.doi.org/; Online Full Text: dx.doi.org/ (Open Access) -
Atomistic calculation of the thermoelectric properties of Si nanowiresIn: 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; 2469-9950Online Full Text: dx.doi.org/ (Open Access) -
Electronic and structural Differences between Wurtzite and Zinc Blende InAs Nanowire Surfaces : Experiment and TheoryIn: ACS Nano Vol. 8 (2014) Nr. 12, pp. 12346 - 12355
ISSN: 1936-086X; 1936-0851Online Full Text: dx.doi.org/ (Open Access) -
First-principles study of spin-dependent thermoelectric properties of half-metallic Heusler thin films between platinum leadsIn: 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; 2469-9950Online Full Text: dx.doi.org/ -
Interplay of growth mode and thermally induced spin accumulation in epitaxial Al/Co2TiSi/Al and Al/Co2TiGe/Al contactsIn: 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; 2469-9950Online Full Text: dx.doi.org/ (Open Access) -
Interplay of hydrogen treatment and nitrogen doping in ZnO nanoparticles : a first-principles studyIn: Nanotechnology Vol. 25 (2014) Nr. 14, pp. 145204
ISSN: 1361-6528; 0957-4484Online Full Text: dx.doi.org/ -
As vacancies, Ga antisites, and Au impurities in zinc blende and wurtzite GaAs nanowire segments from first principlesIn: 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; 2469-9950Online Full Text: dx.doi.org/ -
Atomistic modeling of the Au droplet–GaAs interface for size-selective nanowire growthIn: 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; 2469-9950Online Full Text: dx.doi.org/ -
Comparison of density functionals for nitrogen impurities in ZnOIn: The Journal of Chemical Physics (JCP) Vol. 138 (2013) pp. 234702-1 - 234702-8
ISSN: 1089-7690; 0021-9606Online Full Text: dx.doi.org/ -
Interface defects and impurities at the growth zone of Au-catalyzed GaAs nanowire from first principlesIn: Physica Status Solidi (RRL): Rapid Research Letters Vol. 7 (2013) Nr. 10, pp. 882 - 885
ISSN: 1862-6254; 1862-6270Online Full Text: dx.doi.org/ -
Large Seebeck magnetic anisotropy in thin Co films embedded in Cu determined by ab initio investigationsIn: 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; 2469-9950Online Full Text: dx.doi.org/ -
Mode conversion and long-lived vibrational modes in lead monolayers on silicon (111) after femtosecond laser excitation : a molecular dynamics simulationIn: 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; 2469-9950Online Full Text: dx.doi.org/ -
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; 2469-9950Online Full Text: dx.doi.org/ -
Surface morphology of MnSi thin films grown on Si(111)In: Surface Science Vol. 617 (2013) pp. 106 - 112
ISSN: 0039-6028; 1879-2758Online Full Text: dx.doi.org/ -
Theoretical prediction of improved figure-of-merit in Si/Ge quantum dot superlatticesIn: New Journal of Physics (NJP) Vol. 15 (2013) pp. 125010
ISSN: 1367-2630Online Full Text: dx.doi.org/ (Open Access) -
Anisotropic ferromagnetism in carbon-doped zinc oxide from first-principles studiesIn: 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; 2469-9950Online Full Text: dx.doi.org/ -
Catalytic role of gold nanoparticle in GaAs nanowire growth : A density functional theory studyIn: Nano Letters Vol. 12 (2012) Nr. 2, pp. 943 - 948
ISSN: 1530-6992; 1530-6984Online Full Text: dx.doi.org/ -
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; 2469-9950Online Full Text: dx.doi.org/ -
Role of sidewall diffusion in GaAs nanowire growth : a first-principles studyIn: 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; 2469-9950Online Full Text: dx.doi.org/ -
An analytic many-body potential for GaAs(001) homoepitaxy : bulk and surface propertiesIn: 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; 2469-9950Online Full Text: dx.doi.org/ -
Calculation of the diameter-dependent polytypism in GaAs nanowires from an atomic motif expansion of the formation energyIn: 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; 2469-9950Online Full Text: dx.doi.org/ -
Density functional study of carbon doping in ZnOIn: Semiconductor Science and Technology Vol. 26 (2011) Nr. 1, pp. 014038
ISSN: 1361-6641; 0268-1242Online Full Text: dx.doi.org/ -
Isotopic effect on the vibrational lifetime of the carbon-deuterium stretch excitation on grapheneIn: The Journal of Chemical Physics (JCP) Vol. 135 (2011) Nr. 11, pp. 114506
ISSN: 1089-7690; 0021-9606Online Full Text: dx.doi.org/ -
Effects of wetting layer structure on surface phase stability and on indium surface diffusionIn: 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: 1862-6351Online Full Text: dx.doi.org/ -
Electronic excitations in magnesium epitaxy: Experiment and theoryIn: 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; 2469-9950Online Full Text: dx.doi.org/ -
Hydrogen vibrational modes on graphene and relaxation of the C–H stretch excitation from first-principles calculationsIn: The Journal of Chemical Physics (JCP) Vol. 133 (2010) Nr. 5, S. 054505/1-8
ISSN: 1089-7690; 0021-9606Online Full Text: dx.doi.org/ -
Indium-Gallium Segregation in CuIn_xGa_{1-x}Se_2: Ab Initio–Based Monte Carlo StudyIn: Physical Review Letters Vol. 105 (2010) Nr. 2, S. 025702/1-4
ISSN: 1079-7114; 0031-9007Online Full Text: dx.doi.org/ -
Influence of the substrate lattice structure on the formation of quantum well states in thin In and Pb films on siliconIn: Journal of Physics: Condensed Matter Vol. 22 (2010) Nr. 13, pp. 135008
ISSN: 1361-648X; 0953-8984Online Full Text: dx.doi.org/ -
Magnetism in C or N-doped MgO and ZnO: density-functional study of impurity pairsIn: Physical Review Letters Vol. 105 (2010) Nr. 26, 267203/1-4
ISSN: 1079-7114; 0031-9007Online Full Text: dx.doi.org/ -
Modeling of minibands and electronic transport in one-dimensional stacks of InAs/GaAs quantum dotsIn: Physica E: Low-dimensional Systems and Nanostructures Vol. 42 (2010) Nr. 4, pp. 906 - 910
ISSN: 1386-9477Online Full Text: dx.doi.org/ -
Stable structure and magnetic state of ultrathin CrAs films on GaAs(001) : A density functional theory studyIn: 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; 2469-9950Online Full Text: dx.doi.org/ (Open Access) -
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/ -
Thermoelectric transport in periodic one-dimensional stacks of InAs/GaAs quantum dotsIn: 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; 2469-9950Online Full Text: dx.doi.org/ -
Atomic processes in molecular beam epitaxy on strained InAs(137) : A density-functional theory studyIn: 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; 2469-9950Online Full Text: dx.doi.org/ Online Full Text (Open Access) -
Electron-hole spectra created by adsorption on metals from density functional theoryIn: 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; 2469-9950Online Full Text: dx.doi.org/ (Open Access) -
In adatom diffusion on InxGa1−xAs/GaAs(001) : effects of strain, reconstruction and compositionIn: Journal of Physics: Condensed Matter Vol. 21 (2009) Nr. 35, pp. 355007
ISSN: 1361-648X; 0953-8984Online Full Text: dx.doi.org/ -
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; 2469-9950Online Full Text: dx.doi.org/ -
Isotope Effects in the Vibrational Lifetime of Hydrogen on Germanium(100) : Theory and ExperimentIn: The Journal of Chemical Physics (JCP) Vol. 131 (2009) pp. 124502
ISSN: 1089-7690; 0021-9606Online Full Text: dx.doi.org/ Online Full Text -
Ordering of the nanoscale step morphology as a mechanism for droplet self-propulsionIn: Nano Letters Vol. 9 (2009) pp. 2710 - 2714
ISSN: 1530-6992; 1530-6984Online Full Text: dx.doi.org/ -
Searching for Si-based spintronics by first principles calculationsIn: New Journal of Physics (NJP) Vol. 11 (2009) pp. 125009
ISSN: 1367-2630Online Full Text: dx.doi.org/ (Open Access) -
Structural Stability and Magnetic and Electronic Properties of Co_2MnSi(001)/MgO Heterostructures: A Density-Functional Theory StudyIn: Physical Review Letters Vol. 103 (2009) S. 046802/1-4
ISSN: 1079-7114; 0031-9007Online Full Text: dx.doi.org/ -
Theory of shape evolution of InAs quantum dots on In0.5Ga0.5As/InP(001) substrateIn: New Journal of Physics (NJP) Vol. 11 (2009) pp. 073018
ISSN: 1367-2630Online Full Text: dx.doi.org/ (Open Access) -
Thermodynamics of the Heusler alloy Co_2-x Mn_1+x Si: A combined density functional theory and cluster expansion studyIn: 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; 2469-9950Online Full Text: dx.doi.org/ -
Two-dimensional electron gases: Theory of ultrafast dynamics of electron-phonon interactions in graphene, surfaces, and quantum wellsIn: Journal of Applied Physics Vol. 105 (2009) S. 122409/1-7
ISSN: 0021-8979; 1089-7550Online Full Text: dx.doi.org/ -
Adsorption of Indium on a Indium wetting layer deposited on the GaAs(001) surfaceIn: 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; 2469-9950Online Full Text: dx.doi.org/ -
Analytical Many-Body Potential for the Investigation of InAs/GaAs surfaces and nanostructures: Application to the formation energy of InAs quantum DotsIn: 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; 2469-9950Online Full Text: dx.doi.org/ -
Atomarchitektur à la Monte Carlo : Oberflächen aus dem Baukasten des theoretischen PhysikersIn: Essener Unikate: Berichte aus Forschung und Lehre (2008) Nr. 32: Naturwissenschaften - Physik: Energieumwandlungen an Oberflächen, pp. 100 - 109
ISSN: 1869-3881Online Full Text: dx.doi.org/ Online Full Text (Open Access) -
Atomistic Modeling of Surface Diffusion and Epitaxial GrowthIn: Oberwolfach reports : OWR Vol. 5 (2008) Nr. 2, pp. 1108 - 1111
ISSN: 1660-8933Online Full Text: dx.doi.org/ -
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; 0021-9606Online Full Text: dx.doi.org/ -
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/ -
Direct atomic scale imaging of III−V nanowire surfacesIn: Nano Letters Vol. 11 (2008) Nr. 8, pp. 3978 - 3982
ISSN: 1530-6992; 1530-6984Online Full Text: dx.doi.org/ -
Exchange interactions and critical temperature of bulk and thin films of MnSi: A density functional theory studyIn: 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; 2469-9950Online Full Text: dx.doi.org/ -
Linking Density Functional Theory and Density Matrix Theory: picosecond electron relaxation at the Si(100) surfaceIn: 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; 2469-9950Online Full Text: dx.doi.org/ -
Spin and orbital magnetism in ordered Fe3±δSi1∓δ binary Heusler structures : theory versus experimentIn: 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; 2469-9950Online Full Text: dx.doi.org/ -
Density-Functional Theory Study of Half-Metallic Heterostructures: Interstitial Mn in SiIn: Physical Review Letters Vol. 98 (2007) 117202/1-4
ISSN: 1079-7114; 0031-9007Online Full Text: dx.doi.org/ -
Density-functional study of Mn monosilicide on the Si(111) surface: Film formation versus island nucleationIn: 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; 2469-9950Online Full Text: dx.doi.org/ -
Diffusion Pathways of Hydrogen across the steps of a vicinal Si(001) surfaceIn: 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; 2469-9950Online Full Text: dx.doi.org/ -
Effect of post-growth annealing on the optical properties of InAs/GaAs quantum dots: A tight-binding studyIn: Journal of Applied Physics Vol. 102 (2007) 023711/1-8
ISSN: 0021-8979; 1089-7550Online Full Text: dx.doi.org/ -
Elastic Response of Cubic Crystals to Biaxial Strain: Analytic Results and Comparison to Density Functional Theory for InAsIn: 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; 2469-9950Online Full Text: dx.doi.org/ -
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
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Transition-metal silicides as materials for magnet-semiconductor heterostructuresIn: Journal of Applied Physics A Vol. 101 (2007) 081725/1-5
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Control of fine-structure splitting and excitonic binding energies in selected individual InAs/GaAs quantum dotsIn: Applied Physics Letters Vol. 89 (2006) 263109/1-3
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Epitaxy of Mn on Si(001): Adsorption, surface diffusion, and magnetic properties studied by density-functional theoryIn: 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; 2469-9950Online Full Text: dx.doi.org/ -
Surface reconstructions and atomic ordering in In_x Ga_1-x As(001) films: A density functional theory studyIn: 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; 2469-9950Online Full Text: dx.doi.org/ -
Preserving the half-metallicity at the Heusler alloyCo2MnSi(001)surface: : a density functional theory studyIn: Physical Review Letters Vol. 94 (2005) Nr. 9, pp. 096402-1 - 096402-4
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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) surfaceIn: Physical Review Letters Vol. 83 (1999) Nr. 15, pp. 2989 - 2992
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Formation and stability of self-assembled coherent Islands in highly mismatched heteroepitaxyIn: Physical Review Letters Vol. 82 (1999) Nr. 20, pp. 4042 - 4045
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A theoretical study of CH 4 dissociation on pure and gold‐alloyed Ni(111) surfaces dissociation on pure and gold-alloyed Ni(111) surfacesIn: The Journal of Chemical Physics (JCP) Vol. 105 (1996) Nr. 13, pp. 5595 - 5604
ISSN: 1089-7690; 0021-9606Online Full Text: dx.doi.org/ Online Full Text -
Anisotropic magneto-thermopower in M/Co/M (M=Cu,Pd,Pt) trilayer systemsIn: 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; 3-95806-109-5Online Full Text (Open Access) -
Ferromagnetic Heusler alloy thin films : Electronic properties and magnetic moment formationIn: Magnetic nanostructures: Spin dynamics and spin transport / Zabel, Hartmut; Farle, Michael (Eds.) 2013, pp. 119 - 162
ISBN: 978-3-642-32041-5; 978-3-642-32042-2Online Full Text: dx.doi.org/ -
Monte Carlo and kinetic Monte Carlo Methods - a tutorialIn: Multiscale Simulation Methods in Molecular Sciences - Lecture Notes, NIC Series / Grotendorst, J.; Attig, N.; Blügel, S.; Marx, D. (Eds.) 2009, pp. 51 - 76
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Theory of ultrafast dynamics of electron-phonon interactions in two dimensional electron gases: Semiconductor quantum wells, surfaces and grapheneIn: Advances in Solid State Physics / Haug, Rolf (Eds.) 2008, pp. 281 - 292
ISBN: 978-3-540-85858-4 -
Thermodynamics and Kinetics of Quantum Dot GrowthIn: Semiconductor nanostructures / Bimberg, D. (Eds.) 2008, pp. 1 - 39
ISBN: 978-3-540-77898-1; 978-3-540-77899-8