181 research outputs found
Chemical and magnetic impurity effects on electronic properties of semiconductor quantum wires
We present a theoretical study of electronic states in magnetic and
nonmagnetic semiconductor quantum wires. The effects of chemical and magnetic
disorder at paramagnetic temperatures are investigated in single-site coherent
potential approximation. It is shown that the nonmagnetic impurity shifts the
band of carriers and suppresses the van Hove singularities of the local density
of states (LDOS) depending on the value of impurity concentration. The magnetic
impurity, however, broadens the band which depends on the strength of exchange
coupling, and in the high impurity concentration, the van Hove singularities in
the LDOS can completely disappear and the curves become smooth.Comment: 7 pages, 6 figure
Theoretical Study of Electronic Structure and Superconductivity in Nb_(1-x)B_2 Alloys
Using the Korringa-Kohn-Rostoker coherent-potential approximation in the
atomic-sphere approximation (KKR-ASA CPA) we have studied the changes in the
electronic structure and the superconducting transition temperature T_{c} in
Nb_{1-x}B_{2} alloys as a function of x. We find that the variation in the
electronic structure of Nb_{1-x}B_{2} alloys as a function of x is consistent
with the rigid-band model. However, the variation of T_{c}, obtained using the
Allen-Dynes equation within the Gaspari-Gyorffy formalism to estimate the
electron-phonon matrix elements, does not follow the expected trend. We
associate this disagreement to the use of a constant \omega_{rms} in the
Allen-Dynes equation over the whole range of vacancy concentration, thereby
indicating the importance of lattice dynamical effects in these systems.Comment: 10 pages, 4 figure
Virtual-crystal approximation that works: Locating a composition phase boundary in Pb(Zr_{1-x}Ti_3)O_3
We present a new method for modeling disordered solid solutions, based on the
virtual crystal approximation (VCA). The VCA is a tractable way of studying
configurationally disordered systems; traditionally, the potentials which
represent atoms of two or more elements are averaged into a composite atomic
potential. We have overcome significant shortcomings of the standard VCA by
developing a potential which yields averaged atomic properties. We perform the
VCA on a ferroelectric oxide, determining the energy differences between the
high-temperature rhombohedral, low-temperature rhombohedral and tetragonal
phases of Pb(Zr_{1-x}Ti_x)O_3 at x=0.5 and comparing these results to
superlattice calculations and experiment. We then use our new method to
determine the preferred structural phase at x=0.4. We find that the
low-temperature rhombohedral phase becomes the ground state at x=0.4, in
agreement with experimental findings.Comment: 5 pages, no figure
Ferromagnetic transition in a double-exchange system
We study ferromagnetic transition in three-dimensional double-exchange model.
The influence of strong spin fluctuations on conduction electrons is described
in coherent potential approximation. In the framework of thermodynamic approach
we construct for the system "electrons (in a disordered spin configuration) +
spins" the Landau functional, from the analysis of which critical temperature
of ferromagnetic transition is calculated.Comment: 4 pages, 1 eps figure, LaTeX2e, RevTeX. References added, text
change
Vibrational properties of phonons in random binary alloys: An augmented space recursive technique in the k-representation
We present here an augmented space recursive technique in the
k-representation which include diagonal, off-diagonal and the environmental
disorder explicitly : an analytic, translationally invariant, multiple
scattering theory for phonons in random binary alloys.We propose the augmented
space recursion (ASR) as a computationally fast and accurate technique which
will incorporate configuration fluctuations over a large local environment. We
apply the formalism to , Ni_{88}Cr_12} and
alloys which is not a random choice. Numerical results on spectral functions,
coherent structure factors, dispersion curves and disordered induced FWHM's are
presented. Finally the results are compared with the recent itinerant coherent
potential approximation (ICPA) and also with experiments.Comment: 20 pages, LaTeX, 23 figure
Rigorous mean field model for CPA: Anderson model with free random variables
A model of a randomly disordered system with site-diagonal random energy
fluctuations is introduced. It is an extension of Wegner's -orbital model to
arbitrary eigenvalue distribution in the electronic level space. The new
feature is that the random energy values are not assumed to be independent at
different sites but free. Freeness of random variables is an analogue of the
concept of independence for non-commuting random operators. A possible
realization is the ensemble of at different lattice-sites randomly rotated
matrices. The one- and two-particle Green functions of the proposed hamiltonian
are calculated exactly. The eigenstates are extended and the conductivity is
nonvanishing everywhere inside the band. The long-range behaviour and the
zero-frequency limit of the two-particle Green function are universal with
respect to the eigenvalue distribution in the electronic level space. The
solutions solve the CPA-equation for the one- and two-particle Green function
of the corresponding Anderson model. Thus our (multi-site) model is a rigorous
mean field model for the (single-site) CPA. We show how the Llyod model is
included in our model and treat various kinds of noises.Comment: 24 pages, 2 diagrams, Rev-Tex. Diagrams are available from the
authors upon reques
First-principles Calculation of the Formation Energy in MgO-CaO Solid Solutions
The electronic structure and total energy were calculated for ordered and
disordered MgO-CaO solid solutions within the multiple scattering theory in
real space and the local density approximation. Based on the dependence of the
total energy on the unit cell volume the equilibrium lattice parameter and
formation energy were determined for different solution compositions. The
formation energy of the solid solutions is found to be positive that is in
agreement with the experimental phase diagram, which shows a miscibility gap.Comment: 11 pages, 3 figure
Systematic and Causal Corrections to the Coherent Potential Approximation
The Dynamical Cluster Approximation (DCA) is modified to include disorder.
The DCA incorporates non-local corrections to local approximations such as the
Coherent Potential Approximation (CPA) by mapping the lattice problem with
disorder, and in the thermodynamic limit, to a self-consistently embedded
finite-sized cluster problem. It satisfies all of the characteristics of a
successful cluster approximation. It is causal, preserves the point-group and
translational symmetry of the original lattice, recovers the CPA when the
cluster size equals one, and becomes exact as . We use the DCA to
study the Anderson model with binary diagonal disorder. It restores sharp
features and band tailing in the density of states which reflect correlations
in the local environment of each site. While the DCA does not describe the
localization transition, it does describe precursor effects of localization.Comment: 11 pages, LaTeX, and 11 PS figures, to appear in Phys. Rev. B.
Revised version with typos corrected and references adde
Intermediate Valence Model for the Colossal Magnetoresistance in Tl_{2}Mn_{2}O_{7}
The colossal magnetoresistance exhibited by Tl_{2}Mn_{2}O_{7} is an
interesting phenomenon, as it is very similar to that found in perovskite
manganese oxides although the compound differs both in its crystalline
structure and electronic properties from the manganites. At the same time,
other pyrochlore compounds, though sharing the same structure with
Tl_{2}Mn_{2}O_{7}, do not exhibit the strong coupling between magnetism and
transport properties found in this material. Mostly due to the absence of
evidence for significant doping into the Mn-O sublattice, and the tendency of
Tl to form conduction bands, the traditional double exchange mechanism
mentioned in connection with manganites does not seem suitable to explain the
experimental results in this case. We propose a model for Tl_{2}Mn_{2}O_{7}
consisting of a lattice of intermediate valence ions fluctuating between two
magnetic configurations, representing Mn-3d orbitals, hybridized with a
conduction band, which we associate with Tl. This model had been proposed
originally for the analysis of intermediate valence Tm compounds. With a
simplified treatment of the model we obtain the electronic structure and
transport properties of Tl_{2}Mn_{2}O_{7}, with good qualitative agreement to
experiments. The presence of a hybridization gap in the density of states seems
important to understand the reported Hall data.Comment: 8 pages + 5 postscript fig
Approximation of excitonic absorption in disordered systems using a compositional component weighted CPA
Employing a recently developed technique of component weighted two particle
Green's functions in the CPA of a binary substitutional alloy we
extend the existing theory of excitons in such media using a contact potential
model for the interaction between electrons and holes to an approximation which
interpolates correctly between the limits of weak and strong disorder. With our
approach we are also able to treat the case where the contact interaction
between carriers varies between sites of different types, thus introducing
further disorder into the system. Based on this approach we study numerically
how the formation of exciton bound states changes as the strengths of the
contact potentials associated with either of the two site types are varied
through a large range of parameter values.Comment: 27 pages RevTeX (preprint format), 13 Postscript figure file
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