775 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
Spectral Function in Mott Insulating Surfaces
We show theoretically the fingerprints of short-range spiral magnetic
correlations in the photoemission spectra of the Mott insulating ground states
realized in the triangular silicon surfaces K/Si(111)-B and SiC(0001). The
calculated spectra present low energy features of magnetic origin with a
reduced dispersion ~10-40 meV compared with the center-of-mass spectra
bandwidth ~0.2-0:3 eV. Remarkably, we find that the quasiparticle signal
survives only around the magnetic Goldstone modes. Our findings would position
these silicon surfaces as new candidates to investigate non-conventional
quasiparticle excitations.Comment: 5 pages, 4 figures. To be published in Journal of Physics: Condensed
Matte
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
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
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
An analysis of photoemission and inverse photoemission spectra of Si(111) and sulphur-passivated InP(001) surfaces
Photoemission (PES) and inverse-photoemission spectra (IPES) for the
sulphur-passivated InP(001) surface are compared with theoretical predictions
based on density-functional calculations. As a test case for our methods, we
also present a corresponding study of the better known Si(111) surface. The
reported spectra for InP(001)-S agree well with the calculated ones if the
surface is assumed to consist of a mixture of two phases, namely, the fully
S-covered -reconstructed structure, which contains four S atoms in
the surface unit-cell, and a structure containing two S and two P
atoms per unit cell. The latter has recently been identified in total-energy
calculations as well as in core-level spectra of S-passivated
Si(111)- is in excellent agreement with the calculations. The
comparison of the experimental-PES with our calculations provides additional
considerations regarding the nature of the sample surface. It is also found
that the commonly-used density-of-states approximation to the photo- and
inverse- photoemission spectra is not valid for these systems.Comment: Submitted to Phys. Rev. B; 6 postscript formatted pages; 7 figures in
gif format; postscript figures available upon reques
Structure analysis of the Ga-stabilized GaAs(001)-c(8x2) surface at high temperatures
Structure of the Ga-stabilized GaAs(001)-c(8x2) surface has been studied
using rocking-curve analysis of reflection high-energy electron diffraction
(RHEED). The c(8x2) structure emerges at temperatures higher than 600C, but is
unstable with respect to the change to the (2x6)/(3x6) structure at lower
temperatures. Our RHEED rocking-curve analysis at high temperatures revealed
that the c(8x2) surface has the structure which is basically the same as that
recently proposed by Kumpf et al. [Phys. Rev. Lett. 86, 3586 (2001)]. We found
that the surface atomic configurations are locally fluctuated at high
temperatures without disturbing the c(8x2) periodicity.Comment: 14 pages, 4 figures, 1 tabl
Charge density waves and surface Mott insulators for adlayer structures on semiconductors: extended Hubbard modeling
Motivated by the recent experimental evidence of commensurate surface charge
density waves (CDW) in Pb/Ge(111) and Sn/Ge(111) sqrt{3}-adlayer structures, as
well as by the insulating states found on K/Si(111):B and SiC(0001), we have
investigated the role of electron-electron interactions, and also of
electron-phonon coupling, on the narrow surface state band originating from the
outer dangling bond orbitals of the surface. We model the sqrt{3} dangling bond
lattice by an extended two-dimensional Hubbard model at half-filling on a
triangular lattice. We include an on-site Hubbard repulsion U and a
nearest-neighbor Coulomb interaction V, plus a long-ranged Coulomb tail. The
electron-phonon interaction is treated in the deformation potential
approximation. We have explored the phase diagram of this model including the
possibility of commensurate 3x3 phases, using mainly the Hartree-Fock
approximation. For U larger than the bandwidth we find a non-collinear
antiferromagnetic SDW insulator, possibly corresponding to the situation on the
SiC and K/Si surfaces. For U comparable or smaller, a rich phase diagram
arises, with several phases involving combinations of charge and
spin-density-waves (SDW), with or without a net magnetization. We find that
insulating, or partly metallic 3x3 CDW phases can be stabilized by two
different physical mechanisms. One is the inter-site repulsion V, that together
with electron-phonon coupling can lower the energy of a charge modulation. The
other is a novel magnetically-induced Fermi surface nesting, stabilizing a net
cell magnetization of 1/3, plus a collinear SDW, plus an associated weak CDW.
Comparison with available experimental evidence, and also with first-principle
calculations is made.Comment: 11 pages, 9 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]
Density-functional study of hydrogen chemisorption on vicinal Si(001) surfaces
Relaxed atomic geometries and chemisorption energies have been calculated for
the dissociative adsorption of molecular hydrogen on vicinal Si(001) surfaces.
We employ density-functional theory, together with a pseudopotential for Si,
and apply the generalized gradient approximation by Perdew and Wang to the
exchange-correlation functional. We find the double-atomic-height rebonded D_B
step, which is known to be stable on the clean surface, to remain stable on
partially hydrogen-covered surfaces. The H atoms preferentially bind to the Si
atoms at the rebonded step edge, with a chemisorption energy difference with
respect to the terrace sites of >sim 0.1 eV. A surface with rebonded single
atomic height S_A and S_B steps gives very similar results. The interaction
between H-Si-Si-H mono-hydride units is shown to be unimportant for the
calculation of the step-edge hydrogen-occupation. Our results confirm the
interpretation and results of the recent H_2 adsorption experiments on vicinal
Si surfaces by Raschke and Hoefer described in the preceding paper.Comment: 13 pages, 8 figures, submitted to Phys. Rev. B. Other related
publications can be found at http://www.rz-berlin.mpg.de/th/paper.htm
- …