7,549 research outputs found
Nonuniqueness and derivative discontinuities in density-functional theories for current-carrying and superconducting systems
Current-carrying and superconducting systems can be treated within
density-functional theory if suitable additional density variables (the current
density and the superconducting order parameter, respectively) are included in
the density-functional formalism. Here we show that the corresponding conjugate
potentials (vector and pair potentials, respectively) are {\it not} uniquely
determined by the densities. The Hohenberg-Kohn theorem of these generalized
density-functional theories is thus weaker than the original one. We give
explicit examples and explore some consequences.Comment: revised version (typos corrected, some discussion added) to appear in
Phys. Rev.
An Integral Kernel for Weakly Pseudoconvex Domains
A new explicit construction of Cauchy-Fantappi\'e kernels is introduced for
an arbitrary weakly pseudoconvex domain with smooth boundary. While not
holomorphic in the parameter, the new kernel reflects the complex geometry and
the Levi form of the boundary. Some estimates are obtained for the
corresponding integral operator, which provide evidence that this kernel and
related constructions give useful new tools for complex analysis on this
general class of domains
Evidence of breakdown of the spin symmetry in diluted 2D electron gases
Recent claims of an experimental demonstration of spontaneous spin
polarisation in dilute electron gases \cite{young99} revived long standing
theoretical discussions \cite{ceper99,bloch}. In two dimensions, the
stabilisation of a ferromagnetic fluid might be hindered by the occurrence of
the metal-insulator transition at low densities \cite{abra79}. To circumvent
localisation in the two-dimensional electron gas (2DEG) we investigated the low
populated second electron subband, where the disorder potential is mainly
screened by the high density of the first subband. This letter reports on the
breakdown of the spin symmetry in a 2DEG, revealed by the abrupt enhancement of
the exchange and correlation terms of the Coulomb interaction, as determined
from the energies of the collective charge and spin excitations. Inelastic
light scattering experiments and calculations within the time-dependent local
spin-density approximation give strong evidence for the existence of a
ferromagnetic ground state in the diluted regime.Comment: 4 pages, 4 figures, Revte
Density-functional calculation of ionization energies of current-carrying atomic states
Current-density-functional theory is used to calculate ionization energies of
current-carrying atomic states. A perturbative approximation to full
current-density-functional theory is implemented for the first time, and found
to be numerically feasible. Different parametrizations for the
current-dependence of the density functional are critically compared. Orbital
currents in open-shell atoms turn out to produce a small shift in the
ionization energies. We find that modern density functionals have reached an
accuracy at which small current-related terms appearing in open-shell
configurations are not negligible anymore compared to the remaining difference
to experiment.Comment: 7 pages, 2 tables, accepted by Phys. Rev.
Degenerate ground states and nonunique potentials: breakdown and restoration of density functionals
The Hohenberg-Kohn (HK) theorem is one of the most fundamental theorems of
quantum mechanics, and constitutes the basis for the very successful
density-functional approach to inhomogeneous interacting many-particle systems.
Here we show that in formulations of density-functional theory (DFT) that
employ more than one density variable, applied to systems with a degenerate
ground state, there is a subtle loophole in the HK theorem, as all mappings
between densities, wave functions and potentials can break down. Two weaker
theorems which we prove here, the joint-degeneracy theorem and the
internal-energy theorem, restore the internal, total and exchange-correlation
energy functionals to the extent needed in applications of DFT to atomic,
molecular and solid-state physics and quantum chemistry. The joint-degeneracy
theorem constrains the nature of possible degeneracies in general many-body
systems
Electron Localization in the Insulating State
The insulating state of matter is characterized by the excitation spectrum,
but also by qualitative features of the electronic ground state. The insulating
ground wavefunction in fact: (i) sustains macroscopic polarization, and (ii) is
localized. We give a sharp definition of the latter concept, and we show how
the two basic features stem from essentially the same formalism. Our approach
to localization is exemplified by means of a two--band Hubbard model in one
dimension. In the noninteracting limit the wavefunction localization is
measured by the spread of the Wannier orbitals.Comment: 5 pages including 3 figures, submitted to PR
Nuclear magnetic resonance spectrum of 31P donors in silicon quantum computer
The influence of the electric field created by a gate potential of the
silicon quantum computer on the hyperfine interaction constant (HIC) is
obtained. The errors due to technological inaccuracy of location of donor atoms
under a gate are evaluated. The energy spectra of electron-nuclear spin system
of two interacting donor atoms with various values of HIC are calculated. The
presence of two pairs of anticrossing levels in the ground electronic state is
shown. Parameters of the structure at which errors rate can be greatly
minimized are found.Comment: 12 pages,, 3 figure
Center of mass and relative motion in time dependent density functional theory
It is shown that the exchange-correlation part of the action functional
in time-dependent density functional theory , where
is the time-dependent density, is invariant under the
transformation to an accelerated frame of reference , where is an arbitrary
function of time. This invariance implies that the exchange-correlation
potential in the Kohn-Sham equation transforms in the following manner:
. Some of the
approximate formulas that have been proposed for satisfy this exact
transformation property, others do not. Those which transform in the correct
manner automatically satisfy the ``harmonic potential theorem", i.e. the
separation of the center of mass motion for a system of interacting particles
in the presence of a harmonic external potential. A general method to generate
functionals which possess the correct symmetry is proposed
Terahertz and infrared spectroscopic evidence of phonon-paramagnon coupling in hexagonal piezomagnetic YMnO3
Terahertz and far-infrared electric and magnetic responses of hexagonal
piezomagnetic YMnO3 single crystals are investigated. Antiferromagnetic
resonance is observed in the spectra of magnetic permeability mu_a [H(omega)
oriented within the hexagonal plane] below the Neel temperature T_N. This
excitation softens from 41 to 32 cm-1 on heating and finally disappears above
T_N. An additional weak and heavily-damped excitation is seen in the spectra of
complex dielectric permittivity epsilon_c within the same frequency range. This
excitation contributes to the dielectric spectra in both antiferromagnetic and
paramagnetic phases. Its oscillator strength significantly increases on heating
towards room temperature thus providing evidence of piezomagnetic or
higher-order couplings to polar phonons. Other heavily-damped dielectric
excitations are detected near 100 cm-1 in the paramagnetic phase in both
epsilon_c and epsilon_a spectra and they exhibit similar temperature behavior.
These excitations appearing in the frequency range of magnon branches well
below polar phonons could remind electromagnons; however, their temperature
dependence is quite different. We have used density functional theory for
calculating phonon dispersion branches in the whole Brillouin zone. A detailed
analysis of these results and of previously published magnon dispersion
branches brought us to the conclusion that the observed absorption bands stem
from phonon-phonon and phonon- paramagnon differential absorption processes.
The latter is enabled by a strong short-range in-plane spin correlations in the
paramagnetic phase.Comment: subm. to PR
Finite Size Analysis of Luttinger Liquids with a source of 2k_f Scattering
Numerical analysis of the spectrum of large finite size Luttinger liquids
(g<1) in the presence of a single source of 2k_f scattering has been made
possible thanks to an effective integration of high degrees of freedom.
Presence of irrelevant operators and their manifestation in transport are
issues treated independently. We confirm the existence of two irrelevant
operators: particle hopping and charge oscillations, with regions of dominance
separated by g=1/2. Temperature dependence of conductance is shown to be
dominated by hopping alone. Frequency dependence is affected by both irrelevant
operators.Comment: 4 pages, LaTex (RevTex), 3 PostScript figures appende
- …