716 research outputs found
Pair-distribution functions of the two-dimensional electron gas
Based on its known exact properties and a new set of extensive fixed-node
reptation quantum Monte Carlo simulations (both with and without backflow
correlations, which in this case turn out to yield negligible improvements), we
propose a new analytical representation of (i) the spin-summed
pair-distribution function and (ii) the spin-resolved potential energy of the
ideal two-dimensional interacting electron gas for a wide range of electron
densities and spin polarization, plus (iii) the spin-resolved pair-distribution
function of the unpolarized gas. These formulae provide an accurate reference
for quantities previously not available in analytic form, and may be relevant
to semiconductor heterostructures, metal-insulator transitions and quantum dots
both directly, in terms of phase diagram and spin susceptibility, and
indirectly, as key ingredients for the construction of new two-dimensional spin
density functionals, beyond the local approximation.Comment: 12 pages, 10 figures; misprints correcte
A local density functional for the short-range part of the electron-electron interaction
Motivated by recent suggestions --to split the electron-electron interaction
into a short-range part, to be treated within the density functional theory,
and a long-range part, to be handled by other techniques-- we compute, with a
diffusion Monte Carlo method, the ground-state energy of a uniform electron gas
with a modified, short-range-only electron-electron interaction \erfc(\mu
r)/r, for different values of the cutoff parameter and of the electron
density. After deriving some exact limits, we propose an analytic
representation of the correlation energy which accurately fits our Monte Carlo
data and also includes, by construction, these exact limits, thus providing a
reliable ``short-range local-density functional''.Comment: 7 pages, 3 figure
Monte Carlo approach of the islanding of polycrystalline thin films
We computed by a Monte Carlo method derived from the Solid on Solid model,
the evolution of a polycrystalline thin film deposited on a substrate during
thermal treatment. Two types of substrates have been studied: a single
crystalline substrate with no defects and a single crystalline substrate with
defects. We obtain islands which are either flat (i.e. with a height which does
not overcome a given value) or grow in height like narrow towers. A good
agreement was found regarding the morphology of numerical nanoislands at
equilibrium, deduced from our model, and experimental nanoislands resulting
from the fragmentation of YSZ thin films after thermal treatment.Comment: 20 pages, 7 figure
Tailoring strain in SrTiO3 compound by low energy He+ irradiation
The ability to generate a change of the lattice parameter in a near-surface
layer of a controllable thickness by ion implantation of strontium titanate is
reported here using low energy He+ ions. The induced strain follows a
distribution within a typical near-surface layer of 200 nm as obtained from
structural analysis. Due to clamping effect from the underlying layer, only
perpendicular expansion is observed. Maximum distortions up to 5-7% are
obtained with no evidence of amorphisation at fluences of 1E16 He+ ions/cm2 and
ion energies in the range 10-30 keV.Comment: 11 pages, 4 figures, Accepted for publication in Europhysics Letter
(http://iopscience.iop.org/0295-5075
Variational finite-difference representation of the kinetic energy operator
A potential disadvantage of real-space-grid electronic structure methods is
the lack of a variational principle and the concomitant increase of total
energy with grid refinement. We show that the origin of this feature is the
systematic underestimation of the kinetic energy by the finite difference
representation of the Laplacian operator. We present an alternative
representation that provides a rigorous upper bound estimate of the true
kinetic energy and we illustrate its properties with a harmonic oscillator
potential. For a more realistic application, we study the convergence of the
total energy of bulk silicon using a real-space-grid density-functional code
and employing both the conventional and the alternative representations of the
kinetic energy operator.Comment: 3 pages, 3 figures, 1 table. To appear in Phys. Rev. B. Contribution
for the 10th anniversary of the eprint serve
Lattice dynamics and electron-phonon coupling in transition metal diborides
The phonon density-of-states of transition metal diborides TMB2 with TM = Ti,
V, Ta, Nb and Y has been measured using the technique of inelastic neutron
scattering. The experimental data are compared with ab initio density
functional calculations whereby an excellent agreement is registered. The
calculations thus can be used to obtain electron-phonon spectral functions
within the isotropic limit. A comparison to similar data for MgB2 and AlB2
which were subject of prior publications as well as parameters important for
the superconducting properties are part of the discussion.Comment: 4 pages, 3 figure
Relativistic separable dual-space Gaussian Pseudopotentials from H to Rn
We generalize the concept of separable dual-space Gaussian pseudopotentials
to the relativistic case. This allows us to construct this type of
pseudopotential for the whole periodic table and we present a complete table of
pseudopotential parameters for all the elements from H to Rn. The relativistic
version of this pseudopotential retains all the advantages of its
nonrelativistic version. It is separable by construction, it is optimal for
integration on a real space grid, it is highly accurate and due to its analytic
form it can be specified by a very small number of parameters. The accuracy of
the pseudopotential is illustrated by an extensive series of molecular
calculations
Ab initio pseudopotential study of Fe, Co, and Ni employing the spin-polarized LAPW approach
The ground-state properties of Fe, Co, and Ni are studied with the
linear-augmented-plane-wave (LAPW) method and norm-conserving pseudopotentials.
The calculated lattice constant, bulk modulus, and magnetic moment with both
the local-spin-density approximation (LSDA) and the generalized gradient
approximation (GGA) are in good agreement with those of all-electron
calculations, respectively. The GGA results show a substantial improvement over
the LSDA results, i.e., better agreement with experiment. The accurate
treatment of the nonlinear core-valence exchange and correlation interaction is
found to be essential for the determination of the magnetic properties of 3d
transition metals. The present study demonstrates the successful application of
the LAPW pseudopotential approach to the calculation of ground-state properties
of magnetic 3d transition metals.Comment: RevTeX, 14 pages, 2 figures in uufiles for
Timesaving Double-Grid Method for Real-Space Electronic-Structure Calculations
We present a simple and efficient technique in ab initio electronic-structure
calculation utilizing real-space double-grid with a high density of grid points
in the vicinity of nuclei. This technique promises to greatly reduce the
overhead for performing the integrals that involves non-local parts of
pseudopotentials, with keeping a high degree of accuracy. Our procedure gives
rise to no Pulay forces, unlike other real-space methods using adaptive
coordinates. Moreover, we demonstrate the potential power of the method by
calculating several properties of atoms and molecules.Comment: 4 pages, 5 figure
Oscillator strengths with pseudopotentials
The time-dependent local-density approximation (TDLDA) is shown to remain
accurate in describing the atomic response of IB elements under the additional
approximation of using pseudopotentials to treat the effects of core electrons.
This extends the work of Zangwill and Soven who showed the utility of the
all-electron TDLDA in the atomic response problem.Comment: 13 pages including 3 Postscript figure
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