168 research outputs found
Density Matrix Perturbation Theory
An expansion method for perturbation of the zero temperature grand canonical
density matrix is introduced. The method achieves quadratically convergent
recursions that yield the response of the zero temperature density matrix upon
variation of the Hamiltonian. The technique allows treatment of embedded
quantum subsystems with a computational cost scaling linearly with the size of
the perturbed region, O(N_pert.), and as O(1) with the total system size. It
also allows direct computation of the density matrix response functions to any
order with linear scaling effort. Energy expressions to 4th order based on only
first and second order density matrix response are given.Comment: 4 pages, 2 figure
Site dilution of quantum spins in the honeycomb lattice
We discuss the effect of site dilution on both the magnetization and the
density of states of quantum spins in the honeycomb lattice, described by the
antiferromagnetic Heisenberg spin-S model. For this purpose a real-space
Bogoliubov-Valatin transformation is used. In this work we show that for the
S>1/2 the system can be analyzed in terms of linear spin wave theory. For spin
S=1/2, however, the linear spin wave approximation breaks down. In this case,
we have studied the effect of dilution on the staggered magnetization using the
Stochastic Series Expansion Monte Carlo method. Two main results are to be
stressed from the Monte Carlo method: (i) a better value for the staggered
magnetization of the undiluted system, m=0.2677(6); (ii) a finite value of the
staggered magnetization of the percolating cluster at the classical percolation
threshold, showing that there is no quantum critical transition driven by
dilution in the Heisenberg model. In the solution of the problem using linear
the spin wave method we pay special attention to the presence of zero energy
modes. Using a combination of linear spin wave analysis and the recursion
method we were able to obtain the thermodynamic limit behavior of the density
of states for both the square and the honeycomb lattices. We have used both the
staggered magnetization and the density of states to analyze neutron scattering
experiments and Neel temperature measurements on quasi-two- -dimensional
honeycomb systems. Our results are in quantitative agreement with experimental
results on Mn_pZn_{1-p}PS_3 and on the Ba(Ni_pMg_{1-p})_2V_2O_8.Comment: 21 pages (REVTEX), 16 figure
Study of Phase Stability in NiPt Systems
We have studied the problem of phase stability in NiPt alloy system. We have
used the augmented space recursion based on the TB-LMTO as the method for
studying the electronic structure of the alloys. In particular, we have used
the relativistic generalization of our earlier technique. We note that, in
order to predict the proper ground state structures and energetics, in addition
to relativistic effects, we have to take into account charge transfer effects
with precision.Comment: 22 pages, 7 figures. Accepted for publication in JPC
Non-magnetic impurities in two dimensional superconductors
A numerical approach to disordered 2D superconductors described by BCS mean
field theory is outlined. The energy gap and the superfluid density at zero
temperature and the quasiparticle density of states are studied. The method
involves approximate self-consistent solutions of the Bogolubov-deGennes
equations on finite square lattices. Where comparison is possible, the results
of standard analytic approaches to this problem are reproduced. Detailed
modeling of impurity effects is practical using this approach. The {\it range}
of the impurity potential is shown to be of {\it quantitative importance} in
the case of strong potential scatterers. We discuss the implications for
experiments, such as the rapid suppression of superconductivity by Zn doping in
Copper-Oxide superconductors.Comment: 16 pages, latex, 8 figures( available upon request
How to escape Aharonov-Bohm cages ?
We study the effect of disorder and interactions on a recently proposed
magnetic field induced localization mechanism. We show that both partially
destroy the extreme confinement of the excitations occuring in the pure case
and give rise to unusual behavior. We also point out the role of the edge
states that allows for a propagation of the electrons in these systems.Comment: 22 pages, 20 EPS figure
Double Exchange Model for Magnetic Hexaborides
A microscopic theory for rare-earth ferromagnetic hexaborides, such as
Eu(1-x)Ca(x)B6, is proposed on the basis of the double-exchange Hamiltonian. In
these systems, the reduced carrier concentrations place the Fermi level near
the mobility edge, introduced in the spectral density by the disordered spin
background. We show that the transport properties such as Hall effect,
magnetoresitance, frequency dependent conductivity, and DC resistivity can be
quantitatively described within the model. We also make specific predictions
for the behavior of the Curie temperature, Tc, as a function of the plasma
frequency, omega_p.Comment: 4 pages, 3 figure
Microscopic self-consistent theory of Josephson junctions including dynamical electron correlations
We formulate a fully self-consistent, microscopic model to study the
retardation and correlation effects of the barrier within a Josephson junction.
The junction is described by a series of planes, with electronic correlation
included through a local self energy for each plane. We calculate current-phase
relationships for various junctions, which include non-magnetic impurities in
the barrier region, or an interfacial scattering potential. Our results
indicate that the linear response of the supercurrent to phase across the
barrier region is a good, but not exact indicator of the critical current. Our
calculations of the local density of states show the current-carrying Andreev
bound states and their energy evolution with the phase difference across the
junction.
We calculate the figure of merit for a Josephson junction, which is the
product of the critical current, Ic, and the normal state resistance, R(N), for
junctions with different barrier materials. The normal state resistance is
calculated using the Kubo formula, for a system with zero current flow and no
superconducting order. Semiclassical calculations would predict that these two
quantities are determined by the transmission probabilities of electrons in
such a way that the product is constant for a given superconductor at fixed
temperature. Our self-consistent solutions for different types of barrier
indicate that this is not the case. We suggest some forms of barrier which
could increase the Ic.R(N) product, and hence improve the frequency response of
a Josephson device.Comment: 46 pages, 21 figure
Binding of holes and pair spectral function in the t-J model
Clusters of the two-dimensionnal t--J model with 2 holes and up to 26 sites
are diagonalized using a Lanczos algorithm. The behaviour of the binding energy
with system size suggests the existence of a finite critical value of J above
which binding occurs in the bulk. Only the d-wave pair field operator acting on
the Heisenberg GS has a finite overlap with the 2 hole ground state for all the
clusters considered. The related spectral function associated with the
propagation of a d-wave (spin singlet) pair of holes in the antiferromagnetic
background is calculated. The quasiparticle peak at the bottom of the spectrum
as well as some structure appearing above the peak survive with increasing
cluster size. Although no simple scaling law was found for the quasiparticle
weight the data strongly suggest that this weight is finite in the bulk limit
and is roughly proportional to the antiferromagnetic coupling J (for J<1).Comment: Report LPQTH-93/01, 18 pages (REVTEX), 8 postscript files include
Block bond-order potential as a convergent moments-based method
The theory of a novel bond-order potential, which is based on the block
Lanczos algorithm, is presented within an orthogonal tight-binding
representation. The block scheme handles automatically the very different
character of sigma and pi bonds by introducing block elements, which produces
rapid convergence of the energies and forces within insulators, semiconductors,
metals, and molecules. The method gives the first convergent results for
vacancies in semiconductors using a moments-based method with a low number of
moments. Our use of the Lanczos basis simplifies the calculations of the band
energy and forces, which allows the application of the method to the molecular
dynamics simulations of large systems. As an illustration of this convergent
O(N) method we apply the block bond-order potential to the large scale
simulation of the deformation of a carbon nanotube.Comment: revtex, 43 pages, 11 figures, submitted to Phys. Rev.
Structural and chemical embrittlement of grain boundaries by impurities: a general theory and first principles calculations for copper
First principles calculations of the Sigma 5 (310)[001] symmetric tilt grain
boundary in Cu with Bi, Na, and Ag substitutional impurities provide evidence
that in the phenomenon of Bi embrittlement of Cu grain boundaries electronic
effects do not play a major role; on the contrary, the embrittlement is mostly
a structural or "size" effect. Na is predicted to be nearly as good an
embrittler as Bi, whereas Ag does not embrittle the boundary in agreement with
experiment. While we reject the prevailing view that "electronic" effects
(i.e., charge transfer) are responsible for embrittlement, we do not exclude
the role of chemistry. However numerical results show a striking equivalence
between the alkali metal Na and the semi metal Bi, small differences being
accounted for by their contrasting "size" and "softness" (defined here). In
order to separate structural and chemical effects unambiguously if not
uniquely, we model the embrittlement process by taking the system of grain
boundary and free surfaces through a sequence of precisely defined gedanken
processes; each of these representing a putative mechanism. We thereby identify
three mechanisms of embrittlement by substitutional impurities, two of which
survive in the case of embrittlement or cohesion enhancement by interstitials.
Two of the three are purely structural and the third contains both structural
and chemical elements that by their very nature cannot be further unravelled.
We are able to take the systems we study through each of these stages by
explicit computer simulations and assess the contribution of each to the nett
reduction in intergranular cohesion. The conclusion we reach is that
embrittlement by both Bi and Na is almost exclusively structural in origin;
that is, the embrittlement is a size effect.Comment: 13 pages, 5 figures; Accepted in Phys. Rev.
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