527 research outputs found
Mechanisms of Spontaneous Current Generation in an Inhomogeneous d-Wave Superconductor
A boundary between two d-wave superconductors or an s-wave and a d-wave
superconductor generally breaks time-reversal symmetry and can generate
spontaneous currents due to proximity effect. On the other hand, surfaces and
interfaces in d-wave superconductors can produce localized current-carrying
states by supporting the T-breaking combination of dominant and subdominant
order parameters. We investigate spontaneous currents in the presence of both
mechanisms and show that at low temperature, counter-intuitively, the
subdominant coupling decreases the amplitude of the spontaneous current due to
proximity effect. Superscreening of spontaneous currents is demonstrated to be
present in any d-d (but not s-d) junction and surface with d+id' order
parameter symmetry. We show that this supercreening is the result of
contributions from the local magnetic moment of the condensate to the
spontaneous current.Comment: 4 pages, 5 figures, RevTe
Combining quantum and classical density functional theory for ion-electron mixtures
We combine techniques from quantum and from classical density functional
theory (DFT) to describe electron-ion mixtures. For homogeneous systems, we
show how to calculate ion-ion and ion-electron correlation functions within
Chihara's quantum hypernetted chain approximation, which we derive within a DFT
formulation. We also sketch out how to apply the DFT formulation to
inhomogeneous electron-ion mixtures, and use this to study the electron
distribution at the liquid-solid interface of Al.Comment: to be published in J. Non-Cryst. Solids, LAM 11 special issu
Domain structure of bulk ferromagnetic crystals in applied fields near saturation
We investigate the ground state of a uniaxial ferromagnetic plate with
perpendicular easy axis and subject to an applied magnetic field normal to the
plate. Our interest is the asymptotic behavior of the energy in macroscopically
large samples near the saturation field. We establish the scaling of the
critical value of the applied field strength below saturation at which the
ground state changes from the uniform to a branched domain magnetization
pattern and the leading order scaling behavior of the minimal energy.
Furthermore, we derive a reduced sharp-interface energy giving the precise
asymptotic behavior of the minimal energy in macroscopically large plates under
a physically reasonable assumption of small deviations of the magnetization
from the easy axis away from domain walls. On the basis of the reduced energy,
and by a formal asymptotic analysis near the transition, we derive the precise
asymptotic values of the critical field strength at which non-trivial
minimizers (either local or global) emerge. The non-trivial minimal energy
scaling is achieved by magnetization patterns consisting of long slender
needle-like domains of magnetization opposing the applied fieldComment: 38 pages, 7 figures, submitted to J. Nonlin. Sci
Electron spin relaxation by nuclei in semiconductor quantum dots
We have studied theoretically the electron spin relaxation in semiconductor
quantum dots via interaction with nuclear spins. The relaxation is shown to be
determined by three processes: (i) -- the precession of the electron spin in
the hyperfine field of the frozen fluctuation of the nuclear spins; (ii) -- the
precession of the nuclear spins in the hyperfine field of the electron; and
(iii) -- the precession of the nuclear spin in the dipole field of its nuclear
neighbors. In external magnetic fields the relaxation of electron spins
directed along the magnetic field is suppressed. Electron spins directed
transverse to the magnetic field relax completely in a time on the order of the
precession period of its spin in the field of the frozen fluctuation of the
nuclear spins. Comparison with experiment shows that the hyperfine interaction
with nuclei may be the dominant mechanism of electron spin relaxation in
quantum dots
Diffusion of Pt dimers on Pt(111)
We report the results of a density-functional study of the diffusion of Pt
dimers on the (111) surface of Pt. The calculated activation energy of 0.37 eV
is in {\em exact} agreement with the recent experiment of Kyuno {\em et al.}
\protect{[}Surf. Sci. {\bf 397}, 191 (1998)\protect{]}. Our calculations
establish that the dimers are mobile at temperatures of interest for adatom
diffusion, and thus contribute to mass transport. They also indicate that the
diffusion path for dimers consists of a sequence of one-atom and (concerted)
two-atom jumps.Comment: Pour pages postscript formatted, including one figure; submitted to
Physical Review B; other papers of interest can be found at url
http://www.centrcn.umontreal.ca/~lewi
Towards a Linear-Scaling DFT Technique: The Density Matrix Approach
A recently proposed linear-scaling scheme for density-functional
pseudopotential calculations is described in detail. The method is based on a
formulation of density functional theory in which the ground state energy is
determined by minimization with respect to the density matrix, subject to the
condition that the eigenvalues of the latter lie in the range [0,1].
Linear-scaling behavior is achieved by requiring that the density matrix should
vanish when the separation of its arguments exceeds a chosen cutoff. The
limitation on the eigenvalue range is imposed by the method of Li, Nunes and
Vanderbilt. The scheme is implemented by calculating all terms in the energy on
a uniform real-space grid, and minimization is performed using the
conjugate-gradient method. Tests on a 512-atom Si system show that the total
energy converges rapidly as the range of the density matrix is increased. A
discussion of the relation between the present method and other linear-scaling
methods is given, and some problems that still require solution are indicated.Comment: REVTeX file, 27 pages with 4 uuencoded postscript figure
Density-functional embedding using a plane-wave basis
The constrained electron density method of embedding a Kohn-Sham system in a
substrate system (first described by P. Cortona, Phys. Rev. B {\bf 44}, 8454
(1991) and T.A. Wesolowski and A. Warshel, J. Phys. Chem {\bf 97}, 8050 (1993))
is applied with a plane-wave basis and both local and non-local
pseudopotentials. This method divides the electron density of the system into
substrate and embedded electron densities, the sum of which is the electron
density of the system of interest. Coupling between the substrate and embedded
systems is achieved via approximate kinetic energy functionals. Bulk aluminium
is examined as a test case for which there is a strong interaction between the
substrate and embedded systems. A number of approximations to the
kinetic-energy functional, both semi-local and non-local, are investigated. It
is found that Kohn-Sham results can be well reproduced using a non-local
kinetic energy functional, with the total energy accurate to better than 0.1 eV
per atom and good agreement between the electron densities.Comment: 11 pages, 4 figure
Spin Resolution of the Electron-Gas Correlation Energy: Positive same-spin contribution
The negative correlation energy per particle of a uniform electron gas of
density parameter and spin polarization is well known, but its
spin resolution into up-down, up-up, and down-down contributions is not.
Widely-used estimates are incorrect, and hamper the development of reliable
density functionals and pair distribution functions. For the spin resolution,
we present interpolations between high- and low-density limits that agree with
available Quantum Monte Carlo data. In the low-density limit for ,
we find that the same-spin correlation energy is unexpectedly positive, and we
explain why. We also estimate the up and down contributions to the kinetic
energy of correlation.Comment: new version, to appear in PRB Rapid Communicatio
Froth-like minimizers of a non local free energy functional with competing interactions
We investigate the ground and low energy states of a one dimensional non
local free energy functional describing at a mean field level a spin system
with both ferromagnetic and antiferromagnetic interactions. In particular, the
antiferromagnetic interaction is assumed to have a range much larger than the
ferromagnetic one. The competition between these two effects is expected to
lead to the spontaneous emergence of a regular alternation of long intervals on
which the spin profile is magnetized either up or down, with an oscillation
scale intermediate between the range of the ferromagnetic and that of the
antiferromagnetic interaction. In this sense, the optimal or quasi-optimal
profiles are "froth-like": if seen on the scale of the antiferromagnetic
potential they look neutral, but if seen at the microscope they actually
consist of big bubbles of two different phases alternating among each other. In
this paper we prove the validity of this picture, we compute the oscillation
scale of the quasi-optimal profiles and we quantify their distance in norm from
a reference periodic profile. The proof consists of two main steps: we first
coarse grain the system on a scale intermediate between the range of the
ferromagnetic potential and the expected optimal oscillation scale; in this way
we reduce the original functional to an effective "sharp interface" one. Next,
we study the latter by reflection positivity methods, which require as a key
ingredient the exact locality of the short range term. Our proof has the
conceptual interest of combining coarse graining with reflection positivity
methods, an idea that is presumably useful in much more general contexts than
the one studied here.Comment: 38 pages, 2 figure
Comparative study of density functional theories of the exchange-correlation hole and energy in silicon
We present a detailed study of the exchange-correlation hole and
exchange-correlation energy per particle in the Si crystal as calculated by the
Variational Monte Carlo method and predicted by various density functional
models. Nonlocal density averaging methods prove to be successful in correcting
severe errors in the local density approximation (LDA) at low densities where
the density changes dramatically over the correlation length of the LDA hole,
but fail to provide systematic improvements at higher densities where the
effects of density inhomogeneity are more subtle. Exchange and correlation
considered separately show a sensitivity to the nonlocal semiconductor crystal
environment, particularly within the Si bond, which is not predicted by the
nonlocal approaches based on density averaging. The exchange hole is well
described by a bonding orbital picture, while the correlation hole has a
significant component due to the polarization of the nearby bonds, which
partially screens out the anisotropy in the exchange hole.Comment: 16 pages, 5 figures, RevTeX, added conten
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