37 research outputs found
Structural and Magnetic Properties of Trigonal Iron
First principles calculations of the electronic structure of trigonal iron
were performed using density function theory. The results are used to predict
lattice spacings, magnetic moments and elastic properties; these are in good
agreement with experiment for both the bcc and fcc structures. We find however,
that in extracting these quantities great care must be taken in interpreting
numerical fits to the calculated total energies. In addition, the results for
bulk iron give insight into the properties of thin iron films. Thin films grown
on substrates with mismatched lattice constants often have non-cubic symmetry.
If they are thicker than a few monolayers their electronic structure is similar
to a bulk material with an appropriately distorted geometry, as in our trigonal
calculations. We recast our bulk results in terms of an iron film grown on the
(111) surface of an fcc substrate, and find the predicted strain energies and
moments accurately reflect the trends for iron growth on a variety of
substrates.Comment: 11 pages, RevTeX,4 tar'd,compressed, uuencoded Postscript figure
Symmetry of the Atomic Electron Density in Hartree, Hartree-Fock, and Density Functional Theory
The density of an atom in a state of well-defined angular momentum has a
specific finite spherical harmonic content, without and with interactions.
Approximate single-particle schemes, such as the Hartree, Hartree-Fock, and
Local Density Approximations, generally violate this feature. We analyze, by
means of perturbation theory, the degree of this violation and show that it is
small. The correct symmetry of the density can be assured by a
constrained-search formulation without significantly altering the calculated
energies. We compare our procedure to the (different) common practice of
spherically averaging the self-consistent potential. Kohn-Sham density
functional theory with the exact exchange-correlation potential has the correct
finite spherical harmonic content in its density; but the corresponding exact
single particle potential and wavefunctions contain an infinite number of
spherical harmonics.Comment: 11 pages, 6 figures. Expanded discussion of spherical harmonic
expansion of Hartree density. Some typos corrected, references adde
Exact-exchange density-functional theory for quasi-two-dimensional electron gases
A simple exact-exchange density-functional method for a quasi-two-dimensional
electron gas with variable density is presented. An analytical expression for
the exact-exchange potential with only one occupied subband is provided,
without approximations. When more subbands are occupied the exact-exchange
potential is obtained numerically. The theory shows that, in contradiction with
LDA, the exact-exchange potential exhibits discontinuities and the system
suffers a zero-temperature first-order transition each time a subband is
occupied. Results suggesting that the translational symmetry might be
spontaneously broken at zero temperature are presented. An extension of the
theory to finite temperatures allows to describe a drop in the intersubband
spacing in good quantitative agreement with recent experiments.Comment: 14 pages, 3 figure
Density-functional theory of quantum wires and dots in a strong magnetic field
We study the competition between the exchange and the direct Coulomb
interaction near the edge of a two-dimensional electron gas in a strong
magnetic field using density-functional theory in a local approximation for the
exchange-energy functional. Exchange is shown to play a significant role in
reducing the spatial extent of the compressible edge channel regions obtained
from an electrostatic description. The transition from the incompressible edge
channels of the Hartree-Fock picture to the broad, compressible strips
predicted by electrostatics occurs within a narrow and experimentally
accessible range of confinement strengths.Comment: 24 pages latex and 10 postscript figures in self extracting fil
Direct Minimization Generating Electronic States with Proper Occupation Numbers
We carry out the direct minimization of the energy functional proposed by
Mauri, Galli and Car to derive the correct self-consistent ground state with
fractional occupation numbers for a system degenerating at the Fermi level. As
a consequence, this approach enables us to determine the electronic structure
of metallic systems to a high degree of accuracy without the aid of level
broadening of the Fermi-distribution function. The efficiency of the method is
illustrated by calculating the ground-state energy of C and Si
molecules and the W(110) surface to which a tungsten adatom is adsorbed.Comment: 4 pages, 4 figure
Fluctuations and Instabilities of Ferromagnetic Domain Wall pairs in an External Magnetic Field
Soliton excitations and their stability in anisotropic quasi-1D ferromagnets
are analyzed analytically. In the presence of an external magnetic field, the
lowest lying topological excitations are shown to be either soliton-soliton or
soliton-antisoliton pairs. In ferromagnetic samples of macro- or mesoscopic
size, these configurations correspond to twisted or untwisted pairs of Bloch
walls. It is shown that the fluctuations around these configurations are
governed by the same set of operators. The soliton-antisoliton pair has exactly
one unstable mode and thus represents a critical nucleus for thermally
activated magnetization reversal in effectively one-dimensional systems. The
soliton-soliton pair is stable for small external fields but becomes unstable
for large magnetic fields. From the detailed expression of this instability
threshold and an analysis of nonlocal demagnetizing effects it is shown that
the relative chirality of domain walls can be detected experimentally in thin
ferromagnetic films. The static properties of the present model are equivalent
to those of a nonlinear sigma-model with anisotropies. In the limit of large
hard-axis anisotropy the model reduces to a double sine-Gordon model.Comment: 15 pages RevTex 3.0 (twocolumn), 9 figures available on request, to
appear in Phys Rev B, Dec (1994
Magnetism of small V clusters embedded in a Cu fcc matrix: an ab initio study
We present extensive first principles density functional theory (DFT)
calculations dedicated to analyze the magnetic and electronic properties of
small V clusters (n=1,2,3,4,5,6) embedded in a Cu fcc matrix. We consider
different cluster structures such as: i) a single V impurity, ii) several
V dimers having different interatomic distance and varying local atomic
environment, iii) V and iv) V clusters for which we assume compact
as well as 2- and 1-dimensional atomic configurations and finally, in the case
of the v) V and vi) V structures we consider a square pyramid and a
square bipyramid together with linear arrays, respectively. In all cases, the V
atoms are embedded as substitutional impurities in the Cu network. In general,
and as in the free standing case, we have found that the V clusters tend to
form compact atomic arrays within the cooper matrix. Our calculated non
spin-polarized density of states at the V sites shows a complex peaked
structure around the Fermi level that strongly changes as a function of both
the interatomic distance and local atomic environment, a result that
anticipates a non trivial magnetic behavior. In fact, our DFT calculations
reveal, in each one of our clusters systems, the existence of different
magnetic solutions (ferromagnetic, ferrimagnetic, and antiferromagnetic) with
very small energy differences among them, a result that could lead to the
existence of complex finite-temperature magnetic properties. Finally, we
compare our results with recent experimental measurements.Comment: 7 pages and 4 figure
Localized states in 2D semiconductors doped with magnetic impurities in quantizing magnetic field
A theory of magnetic impurities in a 2D electron gas quantized by a strong
magnetic field is formulated in terms of Friedel-Anderson theory of resonance
impurity scattering. It is shown that this scattering results in an appearance
of bound Landau states with zero angular moment between the Landau subbands.
The resonance scattering is spin selective, and it results in a strong spin
polarization of Landau states, as well as in a noticeable magnetic field
dependence of the factor and the crystal field splitting of the impurity
levels.Comment: 12 pages, 4 figures Submitted to Physical Review B This version is
edited and updated in accordance with recent experimental dat
Occupation numbers in density-functional calculations
It is the intention of this paper to rigorously clarify the role of the
occupation numbers in the current practical applications of the density
functional formalism. In these calculations one has to decide how to distribute
a given, fixed number of electrons over a set of single-particle orbitals. The
conventional choice is to have orbitals below the Fermi level completely
occupied and the orbitals above the Fermi level empty. Although there is a
certain confusion in literature why this choice is superior to any others, the
general belief is that it can justified by treating the occupation numbers as
variational parameters and then applying Janak's theorem or similar reasoning.
We demonstrate that there is a serious flaw in those arguments,mainly the
kinetic energy and therefore the exchange-correlation potential are not
differentiable with respect to density for arbitrary occupation numbers. It is
rigorously shown that in the present context of the density functional
calculations there is no freedom to vary the occupation numbers. The occupation
numbers cannot be considered as variational parameters.Comment: 10 pages, Revtex, accepted for publication by Phys.Rev.
Electron-electron interactions and two-dimensional - two-dimensional tunneling
We derive and evaluate expressions for the dc tunneling conductance between
interacting two-dimensional electron systems at non-zero temperature. The
possibility of using the dependence of the tunneling conductance on voltage and
temperature to determine the temperature-dependent electron-electron scattering
rate at the Fermi energy is discussed. The finite electronic lifetime produced
by electron-electron interactions is calculated as a function of temperature
for quasiparticles near the Fermi circle. Vertex corrections to the random
phase approximation substantially increase the electronic scattering rate. Our
results are in an excellent quantitative agreement with experiment.Comment: Revtex style, 21 pages and 8 postscript figures in a separate file;
Phys. Rev. B (in press