883 research outputs found
Clean and As-covered zinc-blende GaN (001) surfaces: Novel surface structures and surfactant behavior
We have investigated clean and As-covered zinc-blende GaN (001) surfaces,
employing first-principles total-energy calculations. For clean GaN surfaces
our results reveal a novel surface structure very different from the
well-established dimer structures commonly observed on polar III-V (001)
surfaces: The energetically most stable surface is achieved by a Peierls
distortion of the truncated (1x1) surface rather than through addition or
removal of atoms. This surface exhibits a (1x4) reconstruction consisting of
linear Ga tetramers. Furthermore, we find that a submonolayer of arsenic
significantly lowers the surface energy indicating that As may be a good
surfactant. Analyzing surface energies and band structures we identify the
mechanisms which govern these unusual structures and discuss how they might
affect growth properties.Comment: 4 pages, 3 figures, to be published in Appears in Phys. Rev. Lett.
(in print). Other related publications can be found at
http://www.rz-berlin.mpg.de/th/paper.htm
Tritium Transport Vessel Using Depleted Uranium
A tritium transport vessel using depleted uranium was tested in the laboratory using deuterium and protium. The vessel contains 0.5 kg of depleted uranium and can hold up to 18 grams of tritium. The conditions for activation, tritium loading and tritium unloading were defined. The safety aspects that included air-ingress, tritium diffusion, temperature and pressure potentials were evaluated
Violation of particle number conservation in the it GW approximation
We present a nontrivial model system of interacting electrons that can be solved analytically in the GW approximation. We obtain the particle number from the GW Green's function strictly analytically, and prove that there is a genuine violation of particle number conservation if the self-energy is calculated non-self-consistently from a zeroth order Green's function, as done in virtually all practical implementations. We also show that a simple shift of the self-energy that partially restores self-consistency reduces the numerical deviation significantly
Hydrophobic interactions: an overview
We present an overview of the recent progress that has been made in
understanding the origin of hydrophobic interactions. We discuss the different
character of the solvation behavior of apolar solutes at small and large length
scales. We emphasize that the crossover in the solvation behavior arises from a
collective effect, which means that implicit solvent models should be used with
care. We then discuss a recently developed explicit solvent model, in which the
solvent is not described at the atomic level, but rather at the level of a
density field. The model is based upon a lattice-gas model, which describes
density fluctuations in the solvent at large length scales, and a Gaussian
model, which describes density fluctuations at smaller length scales. By
integrating out the small length scale field, a Hamiltonian is obtained, which
is a function of the binary, large-length scale field only. This makes it
possible to simulate much larger systems than hitherto possible as demonstrated
by the application of the model to the collapse of an ideal hydrophobic
polymer. The results show that the collapse is dominated by the dynamics of the
solvent, in particular the formation of a vapor bubble of critical size.
Implications of these findings to the understanding of pressure denaturation of
proteins are discussed.Comment: 10 pages, 4 figure
Surface energy and stability of stress-driven discommensurate surface structures
A method is presented to obtain {\it ab initio} upper and lower bounds to
surface energies of stress-driven discommensurate surface structures, possibly
non-periodic or exhibiting very large unit cells. The instability of the
stressed, commensurate parent of the discommensurate structure sets an upper
bound to its surface energy; a lower bound is defined by the surface energy of
an ideally commensurate but laterally strained hypothetical surface system. The
surface energies of the phases of the Si(111):Ga and Ge(111):Ga systems and the
energies of the discommensurations are determined within eV.Comment: 4 pages RevTeX. 2 Figures not included. Ask for a hard copy (through
regular mail) to [email protected]
Atomic structure of dislocation kinks in silicon
We investigate the physics of the core reconstruction and associated
structural excitations (reconstruction defects and kinks) of dislocations in
silicon, using a linear-scaling density-matrix technique. The two predominant
dislocations (the 90-degree and 30-degree partials) are examined, focusing for
the 90-degree case on the single-period core reconstruction. In both cases, we
observe strongly reconstructed bonds at the dislocation cores, as suggested in
previous studies. As a consequence, relatively low formation energies and high
migration barriers are generally associated with reconstructed
(dangling-bond-free) kinks. Complexes formed of a kink plus a reconstruction
defect are found to be strongly bound in the 30-degree partial, while the
opposite is true in the case of 90-degree partial, where such complexes are
found to be only marginally stable at zero temperature with very low
dissociation barriers. For the 30-degree partial, our calculated formation
energies and migration barriers of kinks are seen to compare favorably with
experiment. Our results for the kink energies on the 90-degree partial are
consistent with a recently proposed alternative double-period structure for the
core of this dislocation.Comment: 12 pages, two-column style with 8 postscript figures embedded. Uses
REVTEX and epsf macros. Also available at
http://www.physics.rutgers.edu/~dhv/preprints/index.html#rn_di
Spectra and total energies from self-consistent many-body perturbation theory
With the aim of identifying universal trends, we compare fully self-consistent electronic spectra and total energies obtained from the GW approximation with those from an extended GW Gamma scheme that includes a nontrivial vertex function and the fundamentally distinct Bethe-Goldstone approach based on the T matrix. The self-consistent Green's function G, as derived from Dyson's equation, is used not only in the self-energy but also to construct the screened interaction W for a model system. For all approximations we observe a similar deterioration of the spectrum, which is not removed by vertex corrections. In particular, satellite peaks are systematically broadened and move closer to the chemical potential. The corresponding total energies are universally raised, independent of the system parameters. Our results, therefore, suggest that any improvement in total energy due to self-consistency, such as for the electron gas in the GW approximation, may be fortuitous. [S0163-1829 (98)05040-1]
Electronic structure of the MO oxides (M=Mg, Ca, Ti, V) in the GW approximation
The quasiparticle band structures of nonmagnetic monoxides, MO (M=Mg, Ca, Ti,
and V), are calculated by the GW approximation. The band gap and the width of
occupied oxygen 2p states in insulating MgO and CaO agree with experimental
observation. In metallic TiO and VO, conduction bands originated from metal 3d
states become narrower. Then the partial densities of transition metal e_g and
t_2g states show an enhanced dip between the two. The effects of static
screening and dynamical correlation are discussed in detail in comparison with
the results of the Hartree-Fock approximation and the static Coulomb hole plus
screened exchange approximation. The d-d Coulomb interaction is shown to be
very much reduced by on-site and off-site d-electron screening in TiO and VO.
The dielectric function and the energy loss spectrum are also presented and
discussed in detail.Comment: 10 pages, 5 figure
Theoretical investigations of a highly mismatched interface: the case of SiC/Si(001)
Using first principles, classical potentials, and elasticity theory, we
investigated the structure of a semiconductor/semiconductor interface with a
high lattice mismatch, SiC/Si(001). Among several tested possible
configurations, a heterostructure with (i) a misfit dislocation network pinned
at the interface and (ii) reconstructed dislocation cores with a carbon
substoichiometry is found to be the most stable one. The importance of the slab
approximation in first-principles calculations is discussed and estimated by
combining classical potential techniques and elasticity theory. For the most
stable configuration, an estimate of the interface energy is given. Finally,
the electronic structure is investigated and discussed in relation with the
dislocation array structure. Interface states, localized in the heterostructure
gap and located on dislocation cores, are identified
Structural origin of gap states in semicrystalline polymers and the implications for charge transport
We quantify the degree of disorder in the {\pi}-{\pi} stacking direction of
crystallites of a high performing semicrystalline semiconducting polymer with
advanced X-ray lineshape analysis. Using first principles calculations, we
obtain the density of states of a system of {\pi}-{\pi} stacked polymer chains
with increasing amounts of paracrystalline disorder. We find that for an
aligned film of PBTTT the paracrystalline disorder is 7.3%. This type of
disorder induces a tail of trap states with a breadth of ~100 meV as determined
through calculation. This finding agrees with previous device modeling and
provides physical justification for the mobility edge model.Comment: Text and figures are unchanged in the new version of the file. The
only modification is the addition of a funding source to the acknowledgment
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