206 research outputs found
Spin-Polarization transition in the two dimensional electron gas
We present a numerical study of magnetic phases of the 2D electron gas near
freezing. The calculations are performed by diffusion Monte Carlo in the fixed
node approximation. At variance with the 3D case we find no evidence for the
stability of a partially polarized phase. With plane wave nodes in the trial
function, the polarization transition takes place at Rs=20, whereas the best
available estimates locate Wigner crystallization around Rs=35. Using an
improved nodal structure, featuring optimized backflow correlations, we confirm
the existence of a stability range for the polarized phase, although somewhat
shrunk, at densities achievable nowadays in 2 dimensional hole gases in
semiconductor heterostructures . The spin susceptibility of the unpolarized
phase at the magnetic transition is approximately 30 times the Pauli
susceptibility.Comment: 7 pages, 4 figure
Effective interactions between parallel-spin electrons in two-dimensional jellium approaching the magnetic phase transition
We evaluate the effective interactions in a fluid of electrons moving in a
plane, on the approach to the quantum phase transition from the paramagnetic to
the fully spin-polarized phase that has been reported from Quantum Monte Carlo
runs. We use the approach of Kukkonen and Overhauser to treat exchange and
correlations under close constraints imposed by sum rules. We show that, as the
paramagnetic fluid approaches the phase transition, the effective interactions
at low momenta develop an attractive region between parallel-spin electrons and
a corresponding repulsive region for antiparallel-spin electron pairs. A
connection with the Hubbard model is made and used to estimate the magnetic
energy gap and hence the temperature at which the phase transition may become
observable with varying electron density in a semiconductor quantum well.Comment: 11 pages, 3 figure
Spin magnetization of strongly correlated electron gas confined in a two-dimensional finite lattice
The influence of disorder and interaction on the ground state polarization of
the two-dimensional (2D) correlated electron gas is studied by numerical
investigations of unrestricted Hartree-Fock equations. The ferromagnetic ground
state is found to be plausible when the electron number is lowered and the
interaction and disorder parameters are suitably chosen. For a finite system at
constant electronic density the disorder induced spin polarization is cut off
when the electron orbitals become strongly localized to the individual network
sites. The fluctuations of the interaction matrix elements are calculated and
brought out as favoring the ferromagnetic instability in the extended and weak
localization regime. The localization effect of the Hubbard interaction term is
discussed.Comment: 7 pages, 9 figure
Optical spectrum of proflavine and its ions
Motivated by possible astrophysical and biological applications we calculate
visible and near UV spectral lines of proflavine (C13H11N3,
3,6-diaminoacridine) in vacuum, as well as its anion, cation, and dication. The
pseudopotential density functional and time-dependent density functional
methods are used. We find a good agreement in spectral line positions
calculated by two real-time propagation methods and the Lanczos chain method.
Spectra of proflavine and its ions show characteristic UV lines which are good
candidates for a detection of these molecules in interstellar space and various
biological processes
Correlation energy and spin polarization in the 2D electron gas
The ground state energy of the two--dimensional uniform electron gas has been
calculated with fixed--node diffusion Monte Carlo, including backflow
correlations, for a wide range of electron densities as a function of spin
polarization. We give a simple analytic representation of the correlation
energy which fits the density and polarization dependence of the simulation
data and includes several known high- and low-density limits. This
parametrization provides a reliable local spin density energy functional for
two-dimensional systems and an estimate for the spin susceptibility. Within the
proposed model for the correlation energy, a weakly first--order polarization
transition occurs shortly before Wigner crystallization as the density is
lowered.Comment: Minor typos corrected, see erratum: Phys. Rev. Lett. 91, 109902(E)
(2003
The 2-D electron gas at arbitrary spin polarizations and arbitrary coupling strengths: Exchange-correlation energies, distribution functions and spin-polarized phases
We use a recent approach [Phys. Rev. Letters, {\bf 84}, 959 (2000)] for
including Coulomb interactions in quantum systems via a classical mapping of
the pair-distribution functions (PDFs) for a study of the 2-D electron gas. As
in the 3-D case, the ``quantum temperature'' T_q of a classical 2-D Coulomb
fluid which has the same correlation energy as the quantum fluid is determined
as a function of the density parameter r_s. Spin-dependent exchange-correlation
energies are reported. Comparisons of the spin-dependent pair-distributions and
other calculated properties with any available 2-D quantum Monte Carlo (QMC)
results show excellent agreement, strongly favouring more recent QMC data. The
interesting novel physics brought to light by this study are: (a) the
independently determined quantum-temperatures for 3-D and 2-D are found to be
approximately the same, (i.e, universal) function of the classical coupling
constant Gamma. (b) the coupling constant Gamma increases rapidly with r_s in
2-D, making it comparatively more coupled than in 3-D; the stronger coupling in
2-D requires bridge corrections to the hyper- netted-chain method which is
adequate in 3-D; (c) the Helmholtz free energy of spin-polarized and
unpolarized phases have been calculated. The existence of a spin-polarized 2-D
liquid near r_s = 30, is found to be a marginal possibility. These results
pertain to clean uniform 2-D electron systems.Comment: This paper replaces the cond-mat/0109228 submision; the new version
include s more accurate numerical evaluation of the Helmholtz energies of the
para- and ferromagentic 2D fluides at finite temperatures. (Paper accepted
for publication in Phys. Rev. Lett.
Magnetic Field Induced Spin Polarization of AlAs Two-dimensional Electrons
Two-dimensional (2D) electrons in an in-plane magnetic field become fully
spin polarized above a field B_P, which we can determine from the in-plane
magnetoresistance. We perform such measurements in modulation-doped AlAs
electron systems, and find that the field B_P increases approximately linearly
with 2D electron density. These results imply that the product |g*|m*, where g*
is the effective g-factor and m* the effective mass, is a constant essentially
independent of density. While the deduced |g*|m* is enhanced relative to its
band value by a factor of ~ 4, we see no indication of its divergence as 2D
density approaches zero. These observations are at odds with results obtained
in Si-MOSFETs, but qualitatively confirm spin polarization studies of 2D GaAs
carriers.Comment: 4 pages, 5 figure
Self-consistent Overhauser model for the pair distribution function of an electron gas in dimensionalities D=3 and D=2
We present self-consistent calculations of the spin-averaged pair
distribution function for a homogeneous electron gas in the paramagnetic
state in both three and two dimensions, based on an extension of a model that
was originally proposed by A. W. Overhauser [Can. J. Phys. {\bf 73}, 683
(1995)] and further evaluated by P. Gori-Giorgi and J. P. Perdew [Phys. Rev. B
{\bf 64}, 155102 (2001)]. The model involves the solution of a two-electron
scattering problem via an effective Coulombic potential, that we determine
within a self-consistent Hartree approximation. We find numerical results for
that are in excellent agreement with Quantum Monte Carlo data at low and
intermediate coupling strength , extending up to in
dimensionality D=3. However, the Hartree approximation does not properly
account for the emergence of a first-neighbor peak at stronger coupling, such
as at in D=2, and has limited accuracy in regard to the spin-resolved
components and . We also
report calculations of the electron-electron s-wave scattering length, to test
an analytical expression proposed by Overhauser in D=3 and to present new
results in D=2 at moderate coupling strength. Finally, we indicate how this
approach can be extended to evaluate the pair distribution functions in
inhomogeneous electron systems and hence to obtain improved
exchange-correlation energy functionals.Comment: 14 pages, 7 figuers, to apear in Physical Review
Excitonic condensation in a symmetric electron-hole bilayer
Using Diffusion Monte Carlo simulations we have investigated the ground state
of a symmetric electron-hole bilayer and determined its phase diagram at T=0.
We find clear evidence of an excitonic condensate, whose stability however is
affected by in-layer electronic correlation. This stabilizes the electron-hole
plasma at large values of the density or inter-layer distance, and the Wigner
crystal at low density and large distance. We have also estimated pair
correlation functions and low order density matrices, to give a microscopic
characterization of correlations, as well as to try and estimate the condensate
fraction.Comment: 4 pages, 3 figures, 2 table
Tight-binding parameters for charge transfer along DNA
We systematically examine all the tight-binding parameters pertinent to
charge transfer along DNA. The molecular structure of the four DNA bases
(adenine, thymine, cytosine, and guanine) is investigated by using the linear
combination of atomic orbitals method with a recently introduced
parametrization. The HOMO and LUMO wavefunctions and energies of DNA bases are
discussed and then used for calculating the corresponding wavefunctions of the
two B-DNA base-pairs (adenine-thymine and guanine-cytosine). The obtained HOMO
and LUMO energies of the bases are in good agreement with available
experimental values. Our results are then used for estimating the complete set
of charge transfer parameters between neighboring bases and also between
successive base-pairs, considering all possible combinations between them, for
both electrons and holes. The calculated microscopic quantities can be used in
mesoscopic theoretical models of electron or hole transfer along the DNA double
helix, as they provide the necessary parameters for a tight-binding
phenomenological description based on the molecular overlap. We find that
usually the hopping parameters for holes are higher in magnitude compared to
the ones for electrons, which probably indicates that hole transport along DNA
is more favorable than electron transport. Our findings are also compared with
existing calculations from first principles.Comment: 15 pages, 3 figures, 7 table
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