277 research outputs found
A century and three-quarters of Bank Rate and long-term interest rates in the United Kingdom
Over the years from 1844 to 2013, the United Kingdom had several distinct monetary policy regimes. This paper examines the relationship between the Bank of England policy rate and UK long-term rates in each regime. Our starting point is R. G. Hawtrey's A century of Bank Rate, which focused mainly on the classical Gold Standard. We also examine the Interwar years, post-Second World War years of policy by discretion and the recent regime of inflation targeting. We find that policy regimes that firmly anchor inflationary expectations result in long-run interest rates becoming less responsive to changes in monetary policy rates. This suggests a conflict between a regime that anchors inflationary expectations and one that allows a central bank to have significant effects on long-term rates via a short-term policy rate. © 2017 John Wiley & Sons Lt
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
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.
First-principles calculations of the self-trapped exciton in crystalline NaCl
The atomic and electronic structure of the lowest triplet state of the
off-center (C2v symmetry) self-trapped exciton (STE) in crystalline NaCl is
calculated using the local-spin-density (LSDA) approximation. In addition, the
Franck-Condon broadening of the luminescence peak and the a1g -> b3u absorption
peak are calculated and compared to experiment. LSDA accurately predicts
transition energies if the initial and final states are both localized or
delocalized, but 1 eV discrepancies with experiment occur if one state is
localized and the other is delocalized.Comment: 4 pages with 4 embeddded figure
Effects of macroscopic polarization in III-V nitride multi-quantum-wells
Huge built-in electric fields have been predicted to exist in wurtzite III-V
nitrides thin films and multilayers. Such fields originate from heterointerface
discontinuities of the macroscopic bulk polarization of the nitrides. Here we
discuss the background theory, the role of spontaneous polarization in this
context, and the practical implications of built-in polarization fields in
nitride nanostructures. To support our arguments, we present detailed
self-consistent tight-binding simulations of typical nitride QW structures in
which polarization effects are dominant.Comment: 11 pages, 9 figures, uses revtex/epsf. submitted to PR
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.
Cross-sectional scanning tunneling microscopy of InAsSb/InAsP superlattices
Cross-sectional scanning tunneling microscopy has been used to characterize compositional structure in InAs{sub 0.87}Sb{sub 0.13}/InAs{sub 0.73}P{sub 0.27} and InAs{sub 0.83}Sb{sub 0.17}/InAs{sub 0.60}P{sub 0.40} strained-layer superlattice structures grown by metal-organic chemical vapor deposition. High-resolution STM images of the (110) cross section reveal compositional features within both the InAs{sub x}Sb{sub 1{minus}x} and InAs{sub y}P{sub 1{minus}y} alloy layers oriented along the [{bar 1}12] and [1{bar 1}2] directions--the same as those in which features would be observed for CuPt-B type ordered alloys. Typically one variant dominates in a given area, although occasionally the coexistence of both variants is observed. Furthermore, such features in the alloy layers appear to be correlated across heterojunction interfaces in a manner that provides support for III-V alloy ordering models which suggest that compositional order can arise from strain-induced order near the surface of an epitaxially growing crystal. Finally, atomically resolved (1{bar 1}0) images obtained from the InAs{sub 0.87}Sb{sub 0.13}/InAs{sub 0.73}P{sub 0.27} sample reveal compositional features in the [112] and [{bar 1}{bar 1}2] directions, i.e., those in which features would be observed for CuPt-A type ordering
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
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
Spin, charge and orbital ordering in ferrimagnetic insulator YBaMnO
The oxygen-deficient (double) perovskite YBaMnO, containing
corner-linked MnO square pyramids, is found to exhibit ferrimagnetic
ordering in its ground state. In the present work we report
generalized-gradient-corrected, relativistic first-principles full-potential
density-functional calculations performed on YBaMnO in the nonmagnetic,
ferromagnetic and ferrimagnetic states. The charge, orbital and spin orderings
are explained with site-, angular momentum- and orbital-projected density of
states, charge-density plots, electronic structure and total energy studies.
YBaMnO is found to stabilize in a G-type ferrimagnetic state in
accordance with experimental results. The experimentally observed insulating
behavior appears only when we include ferrimagnetic ordering in our
calculation. We observed significant optical anisotropy in this material
originating from the combined effect of ferrimagnetic ordering and crystal
field splitting. In order to gain knowledge about the presence of different
valence states for Mn in YBaMnO we have calculated -edge x-ray
absorption near-edge spectra for the Mn and O atoms. The presence of the
different valence states for Mn is clearly established from the x-ray
absorption near-edge spectra, hyperfine field parameters and the magnetic
properties study. Among the experimentally proposed structures, the recently
reported description based on 4/ is found to represent the stable
structure
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