673 research outputs found
Lattice thermal conductivity of disordered binary alloys : a formulation
We present here a formulation for the calculation of the configuration
averaged lattice thermal conductivity in random alloys. Our formulation is
based on the augmented-space theorem, introduced by one of us, combined with a
generalized diagrammatic technique. The diagrammatic approach simplifies the
problem of including effects of disorder corrections to a great extent. The
approach allows us to obtain an expression for the effective heat current in
case of disordered alloys, which in turn is used in a Kubo-Greenwood type
formula for the thermal conductivity. We show that disorder scattering
renormalizes the phonon propagators as well as the heat currents. The
corrections to the current terms have been shown to be related to the
self-energy of the propagators. We also study the effect of vertex corrections
in a simplified ladder diagram approximation. A mode dependent diffusivity
and then a total thermal diffusivity averaged over different modes
are defined. Schemes for implementing the said formalism are discussed. A few
initial numerical results on the frequency and temperature dependence of
lattice thermal conductivity are presented for NiPd alloy and are also compared
with experiment. We also display numerical results on the frequency dependence
of thermal diffusivity averaged over modes.Comment: 16 pages, 17 figure
Optical properties of random alloys : Application to Cu_{50}Au_{50} and Ni_{50}Pt_{50}
In an earlier paper [K. K. Saha and A. Mookerjee, Phys. Rev. B 70 (2004) (in
press) or, cond-mat/0403456] we had presented a formulation for the calculation
of the configuration-averaged optical conductivity in random alloys. Our
formulation is based on the augmented-space theorem introduced by one of us [A.
Mookerjee, J. Phys. C: Solid State Phys. 6, 1340 (1973)]. In this communication
we shall combine our formulation with the tight-binding linear muffin-tin
orbitals (TB-LMTO) technique to study the optical conductivities of two alloys
Cu_{50}Au_{50} and Ni_{50}Pt_{50}.Comment: 5 pages, 7 figure
H\"older equicontinuity of the integrated density of states at weak disorder
H\"older continuity, , with
a constant independent of the disorder strength is proved for the
integrated density of states associated to a discrete random
operator consisting of a translation invariant hopping
matrix and i.i.d. single site potentials with an absolutely
continuous distribution, under a regularity assumption for the hopping term.Comment: 15 Pages, typos corrected, comments and ref. [1] added, theorems 3,4
combine
Inelastic neutron scattering in random binary alloys : an augmented space approach
Combining the augmented space representation for phonons with a generalized
version of Yonezawa-Matsubara diagrammatic technique, we have set up a
formalism to seperate the coherent and incoherent part of the total intensity
of thermal neutron scattering from disordered alloys. This is done exacly
without taking any recourse to mean-field like approximation (as done
previously). The formalism includes disorder in masses, force constants and
scattering lengths. Implementation of the formalism to realistic situations is
performed by an augmented space Block recursion which calculates entire Green
matrix and self energy matrix which in turn is needed to evaluate the coherent
and incoherent intensities. we apply the formalism to NiPd and NiPt alloys.
Numerical results on coherent and incoherent scattering cross sections are
presented along the highest symmetry directions. Finally the incoherent
intensities are compared with the CPA and also with experiments.Comment: 18 pages, 13 figure
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
Large Magnetic Moments of Arsenic-Doped Mn Clusters and their Relevance to Mn-Doped III-V Semiconductor Ferromagnetism
We report electronic and magnetic structure of arsenic-doped manganese
clusters from density-functional theory using generalized gradient
approximation for the exchange-correlation energy. We find that arsenic
stabilizes manganese clusters, though the ferromagnetic coupling between Mn
atoms are found only in MnAs and MnAs clusters with magnetic moments 9
and 17 , respectively. For all other sizes, 3, 5-10,
MnAs clusters show ferrimagnetic coupling. It is suggested that, if grown
during the low temperature MBE, the giant magnetic moments due to ferromagnetic
coupling in MnAs and MnAs clusters could play a role on the
ferromagnetism and on the variation observed in the Curie temperature of
Mn-doped III-V semiconductors.Comment: 4 Pages, 3 Figures[1 EPS and 2 JPG files], RevTeX
Better Band Gaps with Asymptotically Corrected Local Exchange Potentials
We formulate a spin-polarized van Leeuwen and Baerends (vLB) correction to
the local density approximation (LDA) exchange potential [Phys. Rev. A 49, 2421
(1994)] that enforces the ionization potential (IP) theorem following Stein et
al. [Phys. Rev. Lett. 105, 266802 (2010)]. For electronic-structure problems,
the vLB-correction replicates the behavior of exact-exchange potentials, with
improved scaling and well-behaved asymptotics, but with the computational cost
of semi-local functionals. The vLB+IP corrections produces large improvement in
the eigenvalues over that from LDA due to correct asympotic behavior and atomic
shell structures, as shown on rare-gas, alkaline-earth, zinc-based oxides,
alkali-halides, sulphides, and nitrides. In half-Heusler alloys, this
asymptotically-corrected LDA reproduces the spin-polarized properties
correctly, including magnetism and half-metallicity. We also considered
finite-sized systems [e.g., ringed boron-nitirde (BN) and
graphene (C)] to emphasize the wide applicability of the method.Comment: 9 pages, 3 figure
Information Security Investment with Different Information Types: A Two-Firm Analysis
We analyze information security investment decisions by two firms that possess imperfectly substitutable information assets. Information assets are imperfectly substitutable if information at each firm is valuable and becomes more valuable when combined. When compared to optimal investment decisions made by a central planner, we find diametrically opposite results in the case where these decisions are made independently: substitutable assets lead to an “arms race” in which both firms over-invest whereas complementary assets lead to under-provision of “public goods” in which both firms under-invest. We also find that firms with highly substitutable information assets may not necessarily increase the amount of security investment in a centralized investment environment as the intensity of the deflected cross traffic increases
Bilateral Isokinetic Torque Differences in Trained Swimmers
Please view abstract in the attached PDF file
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