572 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
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
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
Augmented space recursion for partially disordered systems
Off-stoichiometric alloys exhibit partial disorder, in the sense that only
some of the sublattices of the stoichiometric ordered alloy become disordered.
This paper puts forward a generalization of the augmented space recursion (ASR)
(introduced earlier by one of us (Mookerjee et al 1997(*))) for systems with
many atoms per unit cell. In order to justify the convergence properties of ASR
we have studied the convergence of various moments of local density of states
and other physical quantities like Fermi energy and band energy. We have also
looked at the convergence of the magnetic moment of Ni, which is very sensitive
to numerical approximations towards the k-space value 0.6 with the
number of recursion steps prior to termination.Comment: Latex 2e, 21 Pages, 13 Figures, iopb style file attache
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
Structure, bonding and magnetism in cobalt clusters
The structural, electronic and magnetic properties of Co clusters
(20) have been investigated using density functional theory within the
pseudopotential plane wave method. An unusual hexagonal growth pattern has been
observed in the intermediate size range, 20. The cobalt atoms are
ferromagnetically ordered and the calculated magnetic moments are found to be
higher than that of corresponding hcp bulk value, which are in good agreement
with the recent Stern-Gerlach experiments. The average coordination number is
found to dominate over the average bond length to determine the effective
hybridization and consequently the cluster magnetic moment.Comment: 12 pages and 9 figure
An augmented space recursion study of the electronic structure of rough epitaxial overlayers
In this communication we propose the use of the Augmented Space Recursion as
an ideal methodology for the study of electronic and magnetic structures of
rough surfaces, interfaces and overlayers. The method can take into account
roughness, short-ranged clustering effects, surface dilatation and
interdiffusion. We illustrate our method by an application of Fe overlayer on
Ag (100) surface.Comment: 22 pages, Latex, 6 postscript figure
Emergence of noncollinear magnetic ordering in small magnetic clusters: Mn and As@Mn
Using first-principles density functional calculations, we have studied the
magnetic ordering in pure Mn (10, 13, 15, 19) and As@Mn
(10) clusters. Although, for both pure and doped manganese clusters,
there exists many collinear and noncollinear isomers close in energy, the
smaller clusters with 5 have collinear magnetic ground state and
the emergence of noncollinear ground states is seen for 6 clusters.
Due to strong hybridization in As@Mn clusters, the binding energy is
substantially enhanced and the magnetic moment is reduced compared to the
corresponding pure Mn clusters.Comment: 10 Pages and 5 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
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