803 research outputs found
Anisotropy of Growth of the Close-Packed Surfaces of Silver
The growth morphology of clean silver exhibits a profound anisotropy: The
growing surface of Ag(111) is typically very rough while that of Ag(100) is
smooth and flat. This serious and important difference is unexpected, not
understood, and hitherto not observed for any other metal. Using density
functional theory calculations of self-diffusion on flat and stepped Ag(100) we
find, for example, that at flat regions a hopping mechanism is favored, while
across step edges diffusion proceeds by an exchange process. The calculated
microscopic parameters explain the experimentally reported growth properties.Comment: RevTeX, 4 pages, 3 figures in uufiles form, to appear in Phys. Rev.
Let
Theoretical study of O adlayers on Ru(0001)
Recent experiments performed at high pressures indicate that ruthenium can
support unusually high concentrations of oxygen at the surface. To investigate
the structure and stability of high coverage oxygen structures, we performed
density functional theory calculations, within the generalized gradient
approximation, for O adlayers on Ru(0001) from low coverage up to a full
monolayer. We achieve quantitative agreement with previous low energy electron
diffraction intensity analyses for the (2x2) and (2x1) phases and predict that
an O adlayer with a (1x1) periodicity and coverage of 1 monolayer can form on
Ru(0001), where the O adatoms occupy hcp-hollow sites.Comment: RevTeX, 6 pages, 4 figure
The long-wavelength behaviour of the exchange-correlation kernel in the Kohn-Sham theory of periodic systems
The polarization-dependence of the exchange-correlation (XC) energy functional of periodic insulators within Kohn-Sham (KS) density-functional theory requires a divergence in the XC kernel for small vectors q. This behaviour, exemplified for a one-dimensional model semiconductor, is also observed when an insulator happens to be described as a KS metal, or vice-versa. Although it can occur in the exchange-only kernel, it is not found in the usual local, semi-local or even non-local approximations to KS theory. We also show that the test-charge and electronic definitions of the macroscopic dielectric constant differ from one another in exact KS theory, but are equivalent in the above-mentioned approximations
Ab initio study of step formation and self-diffusion on Ag(100)
Using the plane wave pseudopotential method we performed density functional
theory calculations on the stability of steps and self-diffusion processes on
Ag(100). Our calculated step formation energies show that the {111}-faceted
step is more stable than the {110}-faceted step. In accordance with
experimental observations we find that the equilibrium island shape should be
octagonal very close to a square with predominately {111}-faceted steps. For
the (100) surface of fcc metals atomic migration proceeds by a hopping or an
exchange process. For Ag(100) we find that adatoms diffuse across flat surfaces
preferentially by hopping. Adatoms approaching the close-packed {111}-faceted
step edges descend from the upper terrace to the lower level by an atomic
exchange with an energy barrier almost identical to the diffusion barrier on
flat surface regions. Thus, within our numerical accuracy (approx +- 0.05 eV)
there is no additional step-edge barrier to descent. This provides a natural
explanation for the experimental observations of the smooth two-dimensional
growth in homoepitaxy of Ag(100). Inspection of experimental results of other
fcc crystal surfaces indicates that our result holds quite generally.Comment: 10 pages, 9 figures. Submitted to Phys. Rev B (October 31, 1996
Surface relaxation and ferromagnetism of Rh(001)
The significant discrepancy between first-principles calculations and
experimental analyses for the relaxation of the (001) surface of rhodium has
been a puzzle for some years. In this paper we present density functional
theory calculations using the local-density approximation and the generalized
gradient approximation of the exchange-correlation functional. We investigate
the thermal expansion of the surface and the possibility of surface magnetism.
The results throw light on several, hitherto overlooked, aspects of metal
surfaces. We find, that, when the free energy is considered, density-functional
theory provides results in good agreement with experiments.Comment: 6 pages, 4 figures, submitted to Phys. Rev. Lett. (April 28, 1996
Lattice Dynamics and the High Pressure Equation of State of Au
Elastic constants and zone-boundary phonon frequencies of gold are calculated
by total energy electronic structure methods to twofold compression. A
generalized force constant model is used to interpolate throughout the
Brillouin zone and evaluate moments of the phonon distribution. The moments are
used to calculate the volume dependence of the Gruneisen parameter in the fcc
solid. Using these results with ultrasonic and shock data, we formulate the
complete free energy for solid Au. This free energy is given as a set of closed
form expressions, which are valid to compressions of at least V/V_0 = 0.65 and
temperatures up to melting. Beyond this density, the Hugoniot enters the
solid-liquid mixed phase region. Effects of shock melting on the Hugoniot are
discussed within an approximate model. We compare with proposed standards for
the equation of state to pressures of ~200 GPa. Our result for the room
temperature isotherm is in very good agreement with an earlier standard of
Heinz and Jeanloz.Comment: 13 pages, 8 figures. Accepted by Phys. Rev.
The ZEUS Forward Plug Calorimeter with Lead-Scintillator Plates and WLS Fiber Readout
A Forward Plug Calorimeter (FPC) for the ZEUS detector at HERA has been built
as a shashlik lead-scintillator calorimeter with wave length shifter fiber
readout. Before installation it was tested and calibrated using the X5 test
beam facility of the SPS accelerator at CERN. Electron, muon and pion beams in
the momentum range of 10 to 100 GeV/c were used. Results of these measurements
are presented as well as a calibration monitoring system based on a Co
source.Comment: 38 pages (Latex); 26 figures (ps
Self-diffusion of adatoms, dimers, and vacancies on Cu(100)
We use ab initio static relaxation methods and semi-empirical
molecular-dynamics simulations to investigate the energetics and dynamics of
the diffusion of adatoms, dimers, and vacancies on Cu(100). It is found that
the dynamical energy barriers for diffusion are well approximated by the
static, 0 K barriers and that prefactors do not depend sensitively on the
species undergoing diffusion. The ab initio barriers are observed to be
significantly lower when calculated within the generalized-gradient
approximation (GGA) rather than in the local-density approximation (LDA). Our
calculations predict that surface diffusion should proceed primarily via the
diffusion of vacancies. Adatoms are found to migrate most easily via a jump
mechanism. This is the case, also, of dimers, even though the corresponding
barrier is slightly larger than it is for adatoms. We observe, further, that
dimers diffuse more readily than they can dissociate. Our results are discussed
in the context of recent submonolayer growth experiments of Cu(100).Comment: Submitted to the Physical Review B; 15 pages including postscript
figures; see also http://www.centrcn.umontreal.ca/~lewi
Numerical atomic orbitals for linear scaling
The performance of basis sets made of numerical atomic orbitals is explored
in density-functional calculations of solids and molecules. With the aim of
optimizing basis quality while maintaining strict localization of the orbitals,
as needed for linear-scaling calculations, several schemes have been tried. The
best performance is obtained for the basis sets generated according to a new
scheme presented here, a flexibilization of previous proposals. The basis sets
are tested versus converged plane-wave calculations on a significant variety of
systems, including covalent, ionic and metallic. Satisfactory convergence
(deviations significantly smaller than the accuracy of the underlying theory)
is obtained for reasonably small basis sizes, with a clear improvement over
previous schemes. The transferability of the obtained basis sets is tested in
several cases and it is found to be satisfactory as well.Comment: 9 pages with 2 encapsulated postscript figures, submitted to Phys.
Rev.
Pseudopotential study of binding properties of solids within generalized gradient approximations: The role of core-valence exchange-correlation
In ab initio pseudopotential calculations within density-functional theory
the nonlinear exchange-correlation interaction between valence and core
electrons is often treated linearly through the pseudopotential. We discuss the
accuracy and limitations of this approximation regarding a comparison of the
local density approximation (LDA) and generalized gradient approximations
(GGA), which we find to describe core-valence exchange-correlation markedly
different. (1) Evaluating the binding properties of a number of typical solids
we demonstrate that the pseudopotential approach and namely the linearization
of core-valence exchange-correlation are both accurate and limited in the same
way in GGA as in LDA. (2) Examining the practice to carry out GGA calculations
using pseudopotentials derived within LDA we show that the ensuing results
differ significantly from those obtained using pseudopotentials derived within
GGA. As principal source of these differences we identify the distinct behavior
of core-valence exchange-correlation in LDA and GGA which, accordingly,
contributes substantially to the GGA induced changes of calculated binding
properties.Comment: 13 pages, 6 figures, submitted to Phys. Rev. B, other related
publications can be found at http://www.rz-berlin.mpg.de/th/paper.htm
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