6,553 research outputs found
One Dimensional Oxygen Ordering in YBa2Cu3O(7-delta)
A model consisting of oxygen-occupied and -vacant chains is considered, with
repulsive first and second nearest-neighbor interactions V1 and V2,
respectively. The statistical mechanics and the diffraction spectrum of the
model is solved exactly and analytically with the only assumption V1 >> V2. At
temperatures T ~ V1 only a broad maximum at (1/2,0,0) is present, while for
ABS(delta - 1/2) > 1/14 at low enough T, the peak splits into two. The simple
expression for the diffraction intensity obtained for T << V1 represents in a
more compact form previous results of Khachaturyan and Morris[1],extends them
to all delta and T/V2 and leads to a good agreement with experiment. [1]
A.G.Khachaturyan and J.W.Morris, Jr., Phys.Rev.Lett. 64,76(1990)Comment: 13 pages,Revtex,3 figures available upon request but can be plotted
using simple analytical functions,CNEA-CAB 92/04
Self-driven lattice-model Monte Carlo simulations of alloy thermodynamic
Monte Carlo (MC) simulations of lattice models are a widely used way to
compute thermodynamic properties of substitutional alloys. A limitation to
their more widespread use is the difficulty of driving a MC simulation in order
to obtain the desired quantities. To address this problem, we have devised a
variety of high-level algorithms that serve as an interface between the user
and a traditional MC code. The user specifies the goals sought in a high-level
form that our algorithms convert into elementary tasks to be performed by a
standard MC code. For instance, our algorithms permit the determination of the
free energy of an alloy phase over its entire region of stability within a
specified accuracy, without requiring any user intervention during the
calculations. Our algorithms also enable the direct determination of
composition-temperature phase boundaries without requiring the calculation of
the whole free energy surface of the alloy system
Theory of temperature dependence of the Fermi surface-induced splitting of the alloy diffuse-scattering intensity peak
The explanation is presented for the temperature dependence of the fourfold
intensity peak splitting found recently in diffuse scattering from the
disordered Cu3Au alloy. The wavevector and temperature dependence of the
self-energy is identified as the origin of the observed behaviour. Two
approaches for the calculation of the self-energy, the high-temperature
expansion and the alpha-expansion, are proposed. Applied to the Cu3Au alloy,
both methods predict the increase of the splitting with temperature, in
agreement with the experimental results.Comment: 4 pages, 3 EPS figures, RevTeX, submitted to J. Phys. Condens. Matter
(Letter to the Editor
On a Conjecture of Rapoport and Zink
In their book Rapoport and Zink constructed rigid analytic period spaces
for Fontaine's filtered isocrystals, and period morphisms from PEL
moduli spaces of -divisible groups to some of these period spaces. They
conjectured the existence of an \'etale bijective morphism of
rigid analytic spaces and of a universal local system of -vector spaces on
. For Hodge-Tate weights and we construct in this article an
intrinsic Berkovich open subspace of and the universal local
system on . We conjecture that the rigid-analytic space associated with
is the maximal possible , and that is connected. We give
evidence for these conjectures and we show that for those period spaces
possessing PEL period morphisms, equals the image of the period morphism.
Then our local system is the rational Tate module of the universal
-divisible group and enjoys additional functoriality properties. We show
that only in exceptional cases equals all of and when the
Shimura group is we determine all these cases.Comment: v2: 48 pages; many new results added, v3: final version that will
appear in Inventiones Mathematica
Predicting Crystal Structures with Data Mining of Quantum Calculations
Predicting and characterizing the crystal structure of materials is a key
problem in materials research and development. It is typically addressed with
highly accurate quantum mechanical computations on a small set of candidate
structures, or with empirical rules that have been extracted from a large
amount of experimental information, but have limited predictive power. In this
letter, we transfer the concept of heuristic rule extraction to a large library
of ab-initio calculated information, and demonstrate that this can be developed
into a tool for crystal structure prediction.Comment: 4 pages, 3 pic
X-Ray-Diffraction Study of Charge-Density-Waves and Oxygen-Ordering in YBa2Cu3O6+x Superconductor
We report a temperature-dependent increase below 300 K of diffuse
superlattice peaks corresponding to q_0 =(~2/5,0,0) in an under-doped
YBa_2Cu_3O_6+x superconductor (x~0.63). These peaks reveal strong c-axis
correlations involving the CuO_2 bilayers, show a non-uniform increase below
\~220 K with a plateau for ~100-160 K, and appear to saturate in the
superconducting phase. We interpret this unconventional T-dependence of the
``oxygen-ordering'' peaks as a manifestation of a charge density wave in the
CuO_2 planes coupled to the oxygen-vacancy ordering.Comment: 4 pages, 4 figure
A 4-unit-cell superstructure in optimally doped YBa2Cu3O6.92 superconductor
Using high-energy diffraction we show that a 4-unit-cell superstructure,
q0=(1/4,0,0), along the shorter Cu-Cu bonds coexists with superconductivity in
optimally doped YBCO. A complex set of anisotropic atomic displacements on
neighboring CuO chain planes, BaO planes, and CuO2 planes, respectively,
correlated over ~3-6 unit cells gives rise to diffuse superlattice peaks. Our
observations are consistent with the presence of Ortho-IV nanodomains
containing these displacements.Comment: Corrected typo in abstrac
Lattice-gas model for alkali-metal fullerides: face-centered-cubic structure
A lattice-gas model is suggested for describing the ordering phenomena in
alkali-metal fullerides of face-centered-cubic structure assuming the electric
charge of alkali ions residing in either octahedral or tetrahedral interstitial
sites is completely screened by the first-neighbor C_60 molecules. This
approximation allows us to derive an effective ion-ion interaction. The van der
Waals interaction between the ion and C_60 molecule is characterized by
introducing an additional energy at the tetrahedral sites. This model is
investigated by using a three-sublattice mean-field approximation and a simple
cluster-variation method. The analysis shows a large variety of phase diagrams
when changing the site energy parameter.Comment: 10 twocolumn pages (REVTEX) including 12 PS 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
Modeling the System Parameters of 2M1533+3759: A New Longer-Period Low-Mass Eclipsing sdB+dM Binary
We present new photometric and spectroscopic observations for 2M 1533+3759 (=
NSVS 07826147). It has an orbital period of 0.16177042 day, significantly
longer than the 2.3--3.0 hour periods of the other known eclipsing sdB+dM
systems. Spectroscopic analysis of the hot primary yields Teff = 29230 +/- 125
K, log g = 5.58 +/- 0.03 and log N(He)/N(H) = -2.37 +/- 0.05. The sdB velocity
amplitude is K1 = 71.1 +/- 1.0 km/s. The only detectable light contribution
from the secondary is due to the surprisingly strong reflection effect. Light
curve modeling produced several solutions corresponding to different values of
the system mass ratio, q(M2/M1), but only one is consistent with a core helium
burning star, q=0.301. The orbital inclination is 86.6 degree. The sdB primary
mass is M1 = 0.376 +/- 0.055 Msun and its radius is R1 = 0.166 +/- 0.007 Rsun.
2M1533+3759 joins PG0911+456 (and possibly also HS2333+3927) in having an
unusually low mass for an sdB star. SdB stars with masses significantly lower
than the canonical value of 0.48 Msun, down to as low as 0.30 Msun, were
theoretically predicted by Han et al. (2002, 2003), but observational evidence
has only recently begun to confirm the existence of such stars. The existence
of core helium burning stars with masses lower than 0.40--0.43 Msun implies
that at least some sdB progenitors have initial main sequence masses of
1.8--2.0 Msun or more, i.e. they are at least main sequence A stars. The
secondary is a main sequence M5 star.Comment: 47 pages, 7 figure
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