237 research outputs found
Finite-Time Singularity Signature of Hyperinflation
We present a novel analysis extending the recent work of Mizuno et al. [2002]
on the hyperinflations of Germany (1920/1/1-1923/11/1), Hungary
(1945/4/30-1946/7/15), Brazil (1969-1994), Israel (1969-1985), Nicaragua
(1969-1991), Peru (1969-1990) and Bolivia (1969-1985). On the basis of a
generalization of Cagan's model of inflation based on the mechanism of
``inflationary expectation'' or positive feedbacks between realized growth rate
and people's expected growth rate, we find that hyperinflations can be
characterized by a power law singularity culminating at a critical time .
Mizuno et al.'s double-exponential function can be seen as a discrete time-step
approximation of our more general nonlinear ODE formulation of the price
dynamics which exhibits a finite-time singular behavior. This extension of
Cagan's model, which makes natural the appearance of a critical time , has
the advantage of providing a well-defined end of the clearly unsustainable
hyperinflation regime. We find an excellent and reliable agreement between
theory and data for Germany, Hungary, Peru and Bolivia. For Brazil, Israel and
Nicaragua, the super-exponential growth seems to be already contaminated
significantly by the existence of a cross-over to a stationary regime.Comment: Latex 21 pages including 2 tables and 7 eps figure
Spin-polarization-induced structural selectivity in Pd and Pt () compounds
Spin-polarization is known to lead to important {\it magnetic} and {\it
optical} effects in open-shell atoms and elemental solids, but has rarely been
implicated in controlling {\it structural} selectivity in compounds and alloys.
Here we show that spin-polarized electronic structure calculations are crucial
for predicting the correct crystal structures for Pd and Pt
compounds. Spin-polarization leads to (i) stabilization of the structure
over the structure in PtCr, PdCr, and PdMn, (ii) to the
stabilization of the structure over the structure in PdCo
and to (iii) ordering (rather than phase-separation) in PtCo and PdCr.
The results are analyzed in terms of first-principles local spin density
calculations.Comment: 4 pages, REVTEX, 3 eps figures, to appear in PR
Point-charge electrostatics in disordered alloys
A simple analytic model of point-ion electrostatics has been previously
proposed in which the magnitude of the net charge q_i on each atom in an
ordered or random alloy depends linearly on the number N_i^(1) of unlike
neighbors in its first coordination shell. Point charges extracted from recent
large supercell (256-432 atom) local density approximation (LDA) calculations
of Cu-Zn random alloys now enable an assessment of the physical validity and
accuracy of the simple model. We find that this model accurately describes (i)
the trends in q_i vs. N_i^(1), particularly for fcc alloys, (ii) the magnitudes
of total electrostatic energies in random alloys, (iii) the relationships
between constant-occupation-averaged charges and Coulomb shifts
(i.e., the average over all sites occupied by either or atoms) in the
random alloy, and (iv) the linear relation between the site charge q_i and the
constant- charge-averaged Coulomb shift (i.e., the average over all sites with
the same charge) for fcc alloys. However, for bcc alloys the fluctuations
predicted by the model in the q_i vs. V_i relation exceed those found in the
LDA supercell calculations. We find that (a) the fluctuations present in the
model have a vanishing contribution to the electrostatic energy. (b)
Generalizing the model to include a dependence of the charge on the atoms in
the first three (two) shells in bcc (fcc) - rather than the first shell only -
removes the fluctuations, in complete agreement with the LDA data. We also
demonstrate an efficient way to extract charge transfer parameters of the
generalized model from LDA calculations on small unit cells.Comment: 15 pages, ReVTeX galley format, 7 eps figures embedded using psfig,
to be published in Phys. Rev.
Theory of structural response to macroscopic electric fields in ferroelectric systems
We have developed and implemented a formalism for computing the structural
response of a periodic insulating system to a homogeneous static electric field
within density-functional perturbation theory (DFPT). We consider the
thermodynamic potentials E(R,eta,e) and F(R,eta,e) whose minimization with
respect to the internal structural parameters R and unit cell strain eta yields
the equilibrium structure at fixed electric field e and polarization P,
respectively. First-order expansion of E(R,eta,e) in e leads to a useful
approximation in which R(P) and eta(P) can be obtained by simply minimizing the
zero-field internal energy with respect to structural coordinates subject to
the constraint of a fixed spontaneous polarization P. To facilitate this
minimization, we formulate a modified DFPT scheme such that the computed
derivatives of the polarization are consistent with the discretized form of the
Berry-phase expression. We then describe the application of this approach to
several problems associated with bulk and short-period superlattice structures
of ferroelectric materials such as BaTiO3 and PbTiO3. These include the effects
of compositionally broken inversion symmetry, the equilibrium structure for
high values of polarization, field-induced structural phase transitions, and
the lattice contributions to the linear and the non-linear dielectric
constants.Comment: 19 pages, with 15 postscript figures embedded. Uses REVTEX4 and epsf
macros. Also available at
http://www.physics.rutgers.edu/~dhv/preprints/sai_pol/index.htm
Cation- and vacancy-ordering in Li_xCoO_2
Using a combination of first-principles total energies, a cluster expansion
technique, and Monte Carlo simulations, we have studied the Li/Co ordering in
LiCoO_2 and Li-vacancy/Co ordering in CoO_2. We find: (i) A ground state search
of the space of substitutional cation configurations yields the (layered) CuPt
structure as the lowest-energy state in the octahedral system LiCoO_2 (and
CoO_2), in agreement with the experimentally observed phase. (ii) Finite
temperature calculations predict that the solid-state order- disorder
transitions for LiCoO_2 and CoO_2 occur at temperatures (~5100 K and ~4400 K,
respectively) much higher than melting, thus making these transitions
experimentally inaccessible. (iii) The energy of the reaction E(LiCoO_2) -
E(CoO_2) - E(Li) gives the average battery voltage V of a Li_xCoO_2/Li cell.
Searching the space of configurations for large average voltages, we find that
CuPt (a monolayer superlattice) has a high voltage (V=3.78 V), but that
this could be increased by cation randomization (V=3.99 V), partial disordering
(V=3.86 V), or by forming a 2-layer Li_2Co_2O_4 superlattice along
(V=4.90 V).Comment: 12 Pages, RevTeX galley format, 5 figures embedded using epsf Phys.
Rev. B (in press, 1998
Electric fields and valence band offsets at strained [111] heterojunctions
[111] ordered common atom strained layer superlattices (in particular the
common anion GaSb/InSb system and the common cation InAs/InSb system) are
investigated using the ab initio full potential linearized augmented plane wave
(FLAPW) method. We have focused our attention on the potential line-up at the
two sides of the homopolar isovalent heterojunctions considered, and in
particular on its dependence on the strain conditions and on the strain induced
electric fields. We propose a procedure to locate the interface plane where the
band alignment could be evaluated; furthermore, we suggest that the
polarization charges, due to piezoelectric effects, are approximately confined
to a narrow region close to the interface and do not affect the potential
discontinuity. We find that the interface contribution to the valence band
offset is substantially unaffected by strain conditions, whereas the total band
line-up is highly tunable, as a function of the strain conditions. Finally, we
compare our results with those obtained for [001] heterojunctions.Comment: 18 pages, Latex-file, to appear in Phys.Rev.
Electronic states and optical properties of GaAs/AlAs and GaAs/vacuum superlattices by the linear combination of bulk bands method
The linear combination of bulk bands method recently introduced by Wang,
Franceschetti and Zunger [Phys. Rev. Lett.78, 2819 (1997)] is applied to a
calculation of energy bands and optical constants of (GaAs)/(AlAs) and
(GaAs)/(vacuum) (001) superlattices with n ranging from 4 to 20.
Empirical pseudopotentials are used for the calculation of the bulk energy
bands. Quantum-confined induced shifts of critical point energies are
calculated and are found to be larger for the GaAs/vacuum system. The
peak in the absorption spectra has a blue shift and splits into two peaks for
decreasing superlattice period; the transition instead is found to be
split for large-period GaAs/AlAs superlattices. The band contribution to linear
birefringence of GaAs/AlAs superlattices is calculated and compared with recent
experimental results of Sirenko et al. [Phys. Rev. B 60, 8253 (1999)]. The
frequency-dependent part reproduces the observed increase with decreasing
superlattice period, while the calculated zero-frequency birefringence does not
account for the experimental results and points to the importance of
local-field effects.Comment: 10 pages, 11 .eps figures, 1 tabl
Effects of anharmonic strain on phase stability of epitaxial films and superlattices: applications to noble metals
Epitaxial strain energies of epitaxial films and bulk superlattices are
studied via first-principles total energy calculations using the local-density
approximation. Anharmonic effects due to large lattice mismatch, beyond the
reach of the harmonic elasticity theory, are found to be very important in
Cu/Au (lattice mismatch 12%), Cu/Ag (12%) and Ni/Au (15%). We find that
is the elastically soft direction for biaxial expansion of Cu and Ni, but it is
for large biaxial compression of Cu, Ag, and Au. The stability of
superlattices is discussed in terms of the coherency strain and interfacial
energies. We find that in phase-separating systems such as Cu-Ag the
superlattice formation energies decrease with superlattice period, and the
interfacial energy is positive. Superlattices are formed easiest on (001) and
hardest on (111) substrates. For ordering systems, such as Cu-Au and Ag-Au, the
formation energy of superlattices increases with period, and interfacial
energies are negative. These superlattices are formed easiest on (001) or (110)
and hardest on (111) substrates. For Ni-Au we find a hybrid behavior:
superlattices along and like in phase-separating systems, while for
they behave like in ordering systems. Finally, recent experimental
results on epitaxial stabilization of disordered Ni-Au and Cu-Ag alloys,
immiscible in the bulk form, are explained in terms of destabilization of the
phase separated state due to lattice mismatch between the substrate and
constituents.Comment: RevTeX galley format, 16 pages, includes 9 EPS figures, to appear in
Physical Review
Importance of Correlation Effects on Magnetic Anisotropy in Fe and Ni
We calculate magnetic anisotropy energy of Fe and Ni by taking into account
the effects of strong electronic correlations, spin-orbit coupling, and
non-collinearity of intra-atomic magnetization. The LDA+U method is used and
its equivalence to dynamical mean-field theory in the static limit is
emphasized. Both experimental magnitude of MAE and direction of magnetization
are predicted correctly near U=4 eV for Ni and U=3.5 eV for Fe. Correlations
modify one-electron spectra which are now in better agreement with experiments.Comment: 4 pages, 2 figure
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