@article{4150,
  abstract     = {{Atomistic simulations on the silicon carbide precipitation in bulk silicon employing both, classical potential and
first-principlesmethods are presented. The calculations aim at a comprehensive,microscopic understanding of the
precipitation mechanism in the context of controversial discussions in the literature. For the quantum-mechanical
treatment, basic processes assumed in the precipitation process are calculated in feasible systems of small
size. The migration mechanism of a carbon 100 interstitial and silicon 11 0 self-interstitial in otherwise
defect-free silicon are investigated using density functional theory calculations. The influence of a nearby
vacancy, another carbon interstitial and a substitutional defect as well as a silicon self-interstitial has been
investigated systematically. Interactions of various combinations of defects have been characterized including a
couple of selected migration pathways within these configurations. Most of the investigated pairs of defects tend
to agglomerate allowing for a reduction in strain. The formation of structures involving strong carbon–carbon
bonds turns out to be very unlikely. In contrast, substitutional carbon occurs in all probability. A long range
capture radius has been observed for pairs of interstitial carbon as well as interstitial carbon and vacancies. A
rather small capture radius is predicted for substitutional carbon and silicon self-interstitials. Initial assumptions
regarding the precipitation mechanism of silicon carbide in bulk silicon are established and conformability to
experimental findings is discussed. Furthermore, results of the accurate first-principles calculations on defects
and carbon diffusion in silicon are compared to results of classical potential simulations revealing significant
limitations of the latter method. An approach to work around this problem is proposed. Finally, results of the
classical potential molecular dynamics simulations of large systems are examined, which reinforce previous
assumptions and give further insight into basic processes involved in the silicon carbide transition.}},
  author       = {{Zirkelbach, F. and Stritzker, B. and Nordlund, K. and Lindner, Jörg and Schmidt, W. G. and Rauls, E.}},
  issn         = {{1098-0121}},
  journal      = {{Physical Review B}},
  number       = {{6}},
  publisher    = {{American Physical Society (APS)}},
  title        = {{{Combinedab initioand classical potential simulation study on silicon carbide precipitation in silicon}}},
  doi          = {{10.1103/physrevb.84.064126}},
  volume       = {{84}},
  year         = {{2011}},
}

@article{1723,
  author       = {{Utikal, Tobias and Zentgraf, Thomas and Tikhodeev, Sergei G. and Lippitz, Markus and Giessen, Harald}},
  issn         = {{1098-0121}},
  journal      = {{Physical Review B}},
  number       = {{7}},
  publisher    = {{American Physical Society (APS)}},
  title        = {{{Tailoring the photonic band splitting in metallodielectric photonic crystal superlattices}}},
  doi          = {{10.1103/physrevb.84.075101}},
  volume       = {{84}},
  year         = {{2011}},
}

@article{13568,
  author       = {{Mietze, C. and Landmann, M. and Rauls, E. and Machhadani, H. and Sakr, S. and Tchernycheva, M. and Julien, F. H. and Schmidt, Wolf Gero and Lischka, K. and As, Donat Josef}},
  issn         = {{1098-0121}},
  journal      = {{Physical Review B}},
  number       = {{19}},
  title        = {{{Band offsets in cubic GaN/AlN superlattices}}},
  doi          = {{10.1103/physrevb.83.195301}},
  volume       = {{83}},
  year         = {{2011}},
}

@article{13570,
  author       = {{Müllegger, S. and Rashidi, M. and Lengauer, T. and Rauls, E. and Schmidt, Wolf Gero and Knör, G. and Schöfberger, W. and Koch, R.}},
  issn         = {{1098-0121}},
  journal      = {{Physical Review B}},
  number       = {{16}},
  title        = {{{Asymmetric saddling of single porphyrin molecules on Au(111)}}},
  doi          = {{10.1103/physrevb.83.165416}},
  volume       = {{83}},
  year         = {{2011}},
}

@article{13563,
  author       = {{Schmidt, Wolf Gero and Babilon, M. and Thierfelder, C. and Sanna, S. and Wippermann, S.}},
  issn         = {{1098-0121}},
  journal      = {{Physical Review B}},
  number       = {{11}},
  title        = {{{Influence of Na adsorption on the quantum conductance and metal-insulator transition of the In-Si(111)(4×1)–(8×2) nanowire array}}},
  doi          = {{10.1103/physrevb.84.115416}},
  volume       = {{84}},
  year         = {{2011}},
}

@article{13564,
  author       = {{dos Santos, L. S. and Schmidt, Wolf Gero and Rauls, E.}},
  issn         = {{1098-0121}},
  journal      = {{Physical Review B}},
  number       = {{11}},
  title        = {{{Group-VII point defects in ZnSe}}},
  doi          = {{10.1103/physrevb.84.115201}},
  volume       = {{84}},
  year         = {{2011}},
}

@article{13825,
  author       = {{Sanna, S. and Thierfelder, C. and Wippermann, S. and Sinha, T. P. and Schmidt, Wolf Gero}},
  issn         = {{1098-0121}},
  journal      = {{Physical Review B}},
  number       = {{5}},
  title        = {{{Barium titanate ground- and excited-state properties from first-principles calculations}}},
  doi          = {{10.1103/physrevb.83.054112}},
  volume       = {{83}},
  year         = {{2011}},
}

@article{13824,
  author       = {{Zirkelbach, F. and Stritzker, B. and Nordlund, K. and Lindner, J. K. N. and Schmidt, Wolf Gero and Rauls, E.}},
  issn         = {{1098-0121}},
  journal      = {{Physical Review B}},
  number       = {{6}},
  title        = {{{Combined ab initio and classical potential simulation study on silicon carbide precipitation in silicon}}},
  doi          = {{10.1103/physrevb.84.064126}},
  volume       = {{84}},
  year         = {{2011}},
}

@article{4046,
  abstract     = {{We demonstrate by spin quantum beat spectroscopy that in undoped symmetric (110)-oriented GaAs/AlGaAs
single quantum wells, even a symmetric spatial envelope wave function gives rise to an asymmetric in-plane
electron Land´e g-factor. The anisotropy is neither a direct consequence of the asymmetric in-plane Dresselhaus
splitting nor a direct consequence of the asymmetric Zeeman splitting of the hole bands, but rather it is a pure
higher-order effect that exists as well for diamond-type lattices. The measurements for various well widths are
very well described within 14 × 14 band k·p theory and illustrate that the electron spin is an excellent meter
variable for mapping out the internal—otherwise hidden—symmetries in two-dimensional systems. Fourth-order
perturbation theory yields an analytical expression for the strength of the g-factor anisotropy, providing a
qualitative understanding of the observed effects.}},
  author       = {{Hübner, J. and Kunz, S. and Oertel, S. and Schuh, D. and Pochwała, M. and Duc, H. T. and Förstner, Jens and Meier, Torsten and Oestreich, M.}},
  issn         = {{1098-0121}},
  journal      = {{Physical Review B}},
  keywords     = {{tet_topic_qw}},
  number       = {{4}},
  pages        = {{041301(R)}},
  publisher    = {{American Physical Society (APS)}},
  title        = {{{Electron g-factor anisotropy in symmetric (110)-oriented GaAs quantum wells}}},
  doi          = {{10.1103/physrevb.84.041301}},
  volume       = {{84}},
  year         = {{2011}},
}

@article{26499,
  author       = {{Kuhl, U. and Barkhofen, Sonja and Tudorovskiy, T. and Stöckmann, H.-J. and Hossain, T. and de Forges de Parny, L. and Mortessagne, F.}},
  issn         = {{1098-0121}},
  journal      = {{Physical Review B}},
  title        = {{{Dirac point and edge states in a microwave realization of tight-binding graphene-like structures}}},
  doi          = {{10.1103/physrevb.82.094308}},
  year         = {{2010}},
}

@article{7978,
  author       = {{Fokina, L. V. and Yugova, I. A. and Yakovlev, D. R. and Glazov, M. M. and Akimov, I. A. and Greilich, A. and Reuter, Dirk and Wieck, A. D. and Bayer, M.}},
  issn         = {{1098-0121}},
  journal      = {{Physical Review B}},
  number       = {{19}},
  publisher    = {{American Physical Society (APS)}},
  title        = {{{Spin dynamics of electrons and holes inInGaAs/GaAsquantum wells at millikelvin temperatures}}},
  doi          = {{10.1103/physrevb.81.195304}},
  volume       = {{81}},
  year         = {{2010}},
}

@article{7981,
  author       = {{Buchholz, Sven S. and Fischer, Saskia F. and Kunze, Ulrich and Bell, Matthew and Reuter, Dirk and Wieck, Andreas D.}},
  issn         = {{1098-0121}},
  journal      = {{Physical Review B}},
  number       = {{4}},
  publisher    = {{American Physical Society (APS)}},
  title        = {{{Control of the transmission phase in an asymmetric four-terminal Aharonov-Bohm interferometer}}},
  doi          = {{10.1103/physrevb.82.045432}},
  volume       = {{82}},
  year         = {{2010}},
}

@article{7989,
  author       = {{Kreisbeck, Christoph and Kramer, Tobias and Buchholz, Sven S. and Fischer, Saskia F. and Kunze, Ulrich and Reuter, Dirk and Wieck, Andreas D.}},
  issn         = {{1098-0121}},
  journal      = {{Physical Review B}},
  number       = {{16}},
  publisher    = {{American Physical Society (APS)}},
  title        = {{{Phase shifts and phaseπjumps in four-terminal waveguide Aharonov-Bohm interferometers}}},
  doi          = {{10.1103/physrevb.82.165329}},
  volume       = {{82}},
  year         = {{2010}},
}

@article{4174,
  abstract     = {{A quantum dot molecule doped with a single electron in the presence of diagonal and off-diagonal carrierphonon
couplings is studied by means of a nonperturbative quantum kinetic theory. The interaction with acoustic phonons by deformation potential and piezoelectric coupling is taken into account. We show that the phonon-mediated relaxation is fast on a picosecond time scale and is dominated by the usually neglected off-diagonal coupling to the lattice degrees of freedom leading to phonon-assisted electron tunneling. We show that in the parameter regime of current electrical and optical experiments, the microscopic non-Markovian theory has to be employed.}},
  author       = {{Grodecka-Grad, A. and Förstner, Jens}},
  issn         = {{1098-0121}},
  journal      = {{Physical Review B}},
  keywords     = {{tet_topic_qd}},
  number       = {{11}},
  publisher    = {{American Physical Society (APS)}},
  title        = {{{Theory of phonon-mediated relaxation in doped quantum dot molecules}}},
  doi          = {{10.1103/physrevb.81.115305}},
  volume       = {{81}},
  year         = {{2010}},
}

@article{4200,
  abstract     = {{We studied the Fulde-Ferrell-Larkin-Ovchinnikov-type state established due to the proximity effect in superconducting
Nb/Cu_41Ni_59 bilayers. Using a special wedge-type deposition technique, series of 20–35
samples could be fabricated by magnetron sputtering during one run. The layer thickness of only a few
nanometers, the composition of the alloy, and the quality of interfaces were controlled by Rutherford backscattering
spectrometry, high-resolution transmission electron microscopy, and Auger spectroscopy. The magnetic
properties of the ferromagnetic alloy layer were characterized with superconducting quantum interference
device magnetometry. These studies yield precise information about the thickness and demonstrate the homogeneity
of the alloy composition and magnetic properties along the sample series. The dependencies of the
critical temperature on the Nb and Cu41Ni59 layer thickness, T_c(d_S) and T_c(d_F), were investigated for constant
thickness d_F of the magnetic alloy layer and d_S of the superconducting layer, respectively. All types of
nonmonotonic behaviors of T_c versus d_F predicted by the theory could be realized experimentally, from
reentrant superconducting behavior with a broad extinction region to a slight suppression of superconductivity
with a shallow minimum. Even a double extinction of superconductivity was observed, giving evidence for the
multiple reentrant behavior predicted by theory. All critical temperature curves were fitted with suitable sets of
parameters. Then, T_c(d_F) diagrams of a hypothetical ferromagnet/superconductor/ferromagnet spin-switch core
structure were calculated using these parameters. Finally, superconducting spin-switch fabrication issues are
discussed in detail in view of the achieved results.}},
  author       = {{Zdravkov, V. I. and Kehrle, J. and Obermeier, G. and Gsell, S. and Schreck, M. and Müller, C. and Krug von Nidda, H.-A. and Lindner, Jörg and Moosburger-Will, J. and Nold, E. and Morari, R. and Ryazanov, V. V. and Sidorenko, A. S. and Horn, S. and Tidecks, R. and Tagirov, L. R.}},
  issn         = {{1098-0121}},
  journal      = {{Physical Review B}},
  number       = {{5}},
  publisher    = {{American Physical Society (APS)}},
  title        = {{{Reentrant superconductivity in superconductor/ferromagnetic-alloy bilayers}}},
  doi          = {{10.1103/physrevb.82.054517}},
  volume       = {{82}},
  year         = {{2010}},
}

@article{4204,
  abstract     = {{A comparative theoretical investigation of carbon interstitials in silicon is presented. Calculations using
classical potentials are compared to first-principles density-functional theory calculations of the geometries,
formation, and activation energies of the carbon dumbbell interstitial, showing the importance of a quantummechanical
description of this system. In contrast to previous studies, the present first-principles calculations of
the interstitial carbon migration path yield an activation energy that excellently matches the experiment. The
bond-centered interstitial configuration shows a net magnetization of two electrons, illustrating the need for
spin-polarized calculations.}},
  author       = {{Zirkelbach, F. and Stritzker, B. and Nordlund, K. and Lindner, Jörg and Schmidt, W. G. and Rauls, E.}},
  issn         = {{1098-0121}},
  journal      = {{Physical Review B}},
  number       = {{9}},
  publisher    = {{American Physical Society (APS)}},
  title        = {{{Defects in carbon implanted silicon calculated by classical potentials and first-principles methods}}},
  doi          = {{10.1103/physrevb.82.094110}},
  volume       = {{82}},
  year         = {{2010}},
}

@article{4127,
  abstract     = {{The dynamics of charge and spin injection currents excited by circularly polarized, one-color laser beams in
semiconductor quantum wells is analyzed. Our microscopic approach is based on a 14x14 k · p band-structure
theory in combination with multisubband semiconductor Bloch equations which allows a detailed analysis of
the photogenerated carrier distributions and coherences in k space. Charge and spin injection currents are
numerically calculated for [110]- and [001]-grown GaAs quantum wells including dc population contributions
and ac contributions that arise from intersubband coherences. The dependencies of the injection currents on the
excitation conditions, in particular, the photon energy are computed and discussed.}},
  author       = {{Duc, Huynh Thanh and Förstner, Jens and Meier, Torsten}},
  issn         = {{1098-0121}},
  journal      = {{Physical Review B}},
  keywords     = {{tet_topic_qw}},
  number       = {{11}},
  publisher    = {{American Physical Society (APS)}},
  title        = {{{Microscopic analysis of charge and spin photocurrents injected by circularly polarized one-color laser pulses in GaAs quantum wells}}},
  doi          = {{10.1103/physrevb.82.115316}},
  volume       = {{82}},
  year         = {{2010}},
}

@article{13656,
  author       = {{Bihler, C. and Gerstmann, Uwe and Hoeb, M. and Graf, T. and Gjukic, M. and Schmidt, Wolf Gero and Stutzmann, M. and Brandt, M. S.}},
  issn         = {{1098-0121}},
  journal      = {{Physical Review B}},
  number       = {{20}},
  title        = {{{Manganese-hydrogen complexes inGa1−xMnxN}}},
  doi          = {{10.1103/physrevb.80.205205}},
  volume       = {{80}},
  year         = {{2010}},
}

@article{62930,
  author       = {{Schumacher, Stefan and Galbraith, Ian and Ruseckas, Arvydas and Turnbull, Graham A. and Samuel, Ifor D. W.}},
  issn         = {{1098-0121}},
  journal      = {{Physical Review B}},
  number       = {{24}},
  publisher    = {{American Physical Society (APS)}},
  title        = {{{Dynamics of photoexcitation and stimulated optical emission in conjugated polymers: A multiscale quantum-chemistry and Maxwell-Bloch-equations approach}}},
  doi          = {{10.1103/physrevb.81.245407}},
  volume       = {{81}},
  year         = {{2010}},
}

@article{13836,
  author       = {{Rauls, E. and Blankenburg, S. and Schmidt, Wolf Gero}},
  issn         = {{1098-0121}},
  journal      = {{Physical Review B}},
  number       = {{12}},
  title        = {{{Chemical reactivity on surfaces: Modeling the imide synthesis from DATP and PTCDA on Au(111)}}},
  doi          = {{10.1103/physrevb.81.125401}},
  volume       = {{81}},
  year         = {{2010}},
}