1,389 research outputs found
The Effect of Transfer Printing on Pentacene Thin-Film Crystal Structure
The thermal deposition and transfer Printing method had been used to produce
pentacene thin-films on SiO2/Si and plastic substrates (PMMA and PVP),
respectively. X-ray diffraction patterns of pentacene thin films showed
reflections associated with highly ordered polycrystalline films and a
coexistence of two polymorph phases classified by their d-spacing, d(001): 14.4
and 15.4 A.The dependence of the c-axis correlation length and the phase
fraction on the film thickness and printing temperature were measured. A
transition from the 15.4 A phase towards 14.4 A phase was also observed with
increasing film thickness. An increase in the c-axis correlation length of
approximately 12% ~16% was observed for Pn films transfer printed onto a PMMA
coated PET substrate at 100~120 C as compared to as-grown Pn films on SiO2/Si
substrates. The transfer printing method is shown to be an attractive for the
fabrication of pentacene thin-film transistors on flexible substrates partly
because of the resulting improvement in the quality of the pentacene film.Comment: 5 pages, 5 figure
Density-functional investigation of the rhombohedral to simple cubic phase transition of arsenic
We report on our investigation of the crystal structure of arsenic under
compression, focusing primarily on the pressure-induced A7 to simple cubic (sc)
phase transition. The two-atom rhombohedral unit cell is subjected to pressures
ranging from 0 GPa to 200 GPa; for each given pressure, cell lengths and
angles, as well as atomic positions, are allowed to vary until the fully
relaxed structure is obtained. We find that the nearest and next-nearest
neighbor distances give the clearest indication of the occurrence of a
structural phase transition. Calculations are performed using the local density
approximation (LDA) and the PBE and PW91 generalized gradient approximations
(GGA-PBE and GGA-PW91) for the exchange-correlation functional. The A7 to sc
transition is found to occur at 21+/-1 GPa in the LDA, at 28+/-1 GPa in the
GGA-PBE and at 29+/-1 GPa in the GGA-PW91; no volume discontinuity is observed
across the transition in any of the three cases. We use k-point grids as dense
as 66X66X66 to enable us to present reliably converged results for the A7 to sc
transition of arsenic.Comment: To be published in Physical Review B; material supplementary to this
article is available at arXiv:0810.169
Calculated phonon spectra of paramagnetic iron at the alpha-gamma phase transition
We compute lattice dynamical properties of iron at the bcc-fcc phase
transition using dynamical mean-field theory implemented with the frozen-phonon
method. Electronic correlations are found to have a strong effect on the
lattice stability of paramagnetic iron in the bcc phase. Our results for the
structural phase stability and lattice dynamical properties of iron are in good
agreement with experiment.Comment: 4 pages, 2 figure
Diluted Random Fields in Mixed Cyanide Crystals
A percolation argument and a dilute compressible random field Ising model are
used to present a simple model for mixed cyanide crystals. The model reproduces
quantitatively several features of the phase diagrams altough some crude
approximations are made. In particular critical thresholds x_c at which
ferroelastic first order transitions disappear, are calculated. Moreover,
transitions are found to remain first order down to x_c for all mixtures except
for bromine, for which the transition becomes continuous. All the results are
in full agreement with experimental data.Comment: 8 pages, late
First-principles calculations for the adsorption of water molecules on the Cu(100) surface
First-principles density-functional theory and supercell models are employed
to calculate the adsorption of water molecules on the Cu(100) surface. In
agreement with the experimental observations, the calculations show that a H2O
molecule prefers to bond at a one-fold on-top (T1) surface site with a tilted
geometry. At low temperatures, rotational diffusion of the molecular axis of
the water molecules around the surface normal is predicted to occur at much
higher rates than lateral diffusion of the molecules. In addition, the
calculated binding energy of an adsorbed water molecule on the surfaces is
significantly smaller than the water sublimation energy, indicating a tendency
for the formation of water clusters on the Cu(100) surface.Comment: 5 pages, 3 figures, submitted to Phys. Rev.
Total Chiral Symmetry Breaking during Crystallization: Who needs a "Mother Crystal"?
Processes that can produce states of broken chiral symmetry are of particular
interest to physics, chemistry and biology. Chiral symmetry breaking during
crystallization of sodium chlorate occurs via the production of secondary
crystals of the same handedness from a single "mother crystal" that seeds the
solution. Here we report that a large and "symmetric" population of D- and
L-crystals moves into complete chiral purity disappearing one of the
enantiomers. This result shows: (i) a new symmetry breaking process
incompatible with the hypothesis of a single "mother crystal"; (ii) that
complete symmetry breaking and chiral purity can be achieved from an initial
system with both enantiomers. These findings demand a new explanation to the
process of total symmetry breaking in crystallization without the intervention
of a "mother crystal" and open the debate on this fascinating phenomenon. We
present arguments to show that our experimental data can been explained with a
new model of "complete chiral purity induced by nonlinear autocatalysis and
recycling".Comment: 5 pages, 4 figures, Added reference
Temperature dependence of the electronic structure of semiconductors and insulators
The renormalization of electronic eigenenergies due to electron-phonon
coupling is sizable in many materials with light atoms. This effect, often
neglected in ab-initio calculations, can be computed using the
perturbation-based Allen-Heine-Cardona theory in the adiabatic or non-adiabatic
harmonic approximation. After a short description of the numerous recent
progresses in this field, and a brief overview of the theory, we focus on the
issue of phonon wavevector sampling convergence, until now poorly understood.
Indeed, the renormalization is obtained numerically through a q-point sampling
inside the BZ. For q-points close to G, we show that a divergence due to
non-zero Born effective charge appears in the electron-phonon matrix elements,
leading to a divergence of the integral over the BZ for band extrema. Although
it should vanish for non-polar materials, unphysical residual Born effective
charges are usually present in ab-initio calculations. Here, we propose a
solution that improves the coupled q-point convergence dramatically. For polar
materials, the problem is more severe: the divergence of the integral does not
disappear in the adiabatic harmonic approximation, but only in the
non-adiabatic harmonic approximation. In all cases, we study in detail the
convergence behavior of the renormalization as the q-point sampling goes to
infinity and the imaginary broadening parameter goes to zero. This allows
extrapolation, thus enabling a systematic way to converge the renormalization
for both polar and non-polar materials. Finally, the adiabatic and
non-adiabatic theory, with corrections for the divergence problem, are applied
to the study of five semiconductors and insulators: a-AlN, b-AlN, BN, diamond
and silicon. For these five materials, we present the zero-point
renormalization, temperature dependence, phonon-induced lifetime broadening and
the renormalized electronic bandstructure.Comment: 27 pages and 26 figure
Phonon dispersion and electron-phonon coupling in MgB_2 and AlB_2
We present a first principles investigation of the lattice dynamics and
electron-phonon coupling of the superconductor MgB_2 and the isostructural
AlB_2 within the framework of density functional perturbation theory using a
mixed-basis pseudopotential method. Complete phonon dispersion curves and
Eliashberg functions \alpha^2F are calculated for both systems. We also report
on Raman measurements, which support the theoretical findings. The calculated
generalized density-of-states for MgB_2 is in excellent agreement with recent
neutron-scattering experiments. The main differences in the calculated phonon
spectra and \alpha^2F are related to high frequency in-plane boron vibrations.
As compared to AlB_2, they are strongly softened in MgB_2 and exhibit an
exceptionally strong coupling to electronic states at the Fermi energy. The
total coupling constants are \lambda_{MgB_2}=0.73 and \lambda_{AlB_2}=0.43.
Implications for the superconducting transition temperature are briefly
discussed.Comment: 10 pages, 4 figures, to appear in Phys. Rev. Let
Mixed valency in cerium oxide crystallographic phases: Determination of valence of the different cerium sites by the bond valence method
We have applied the bond valence method to cerium oxides to determine the
oxidation states of the Ce ion at the various site symmetries of the crystals.
The crystals studied include cerium dioxide and the two sesquioxides along with
some selected intermediate phases which are crystallographically well
characterized. Our results indicate that cerium dioxide has a mixed-valence
ground state with an f-electron population on the Ce site of 0.27 while both
the A- and C-sesquioxides have a nearly pure f^1 configuration. The Ce sites in
most of the intermediate oxides have non-integral valences. Furthermore, many
of these valences are different from the values predicted from a naive
consideration of the stoichiometric valence of the compound
Ab initio studies of phonon softening and high pressure phase transitions of alpha-quartz SiO2
Density functional perturbation theory calculations of alpha-quartz using
extended norm conserving pseudopotentials have been used to study the elastic
properties and phonon dispersion relations along various high symmetry
directions as a function of bulk, uniaxial and non-hydrostatic pressure. The
computed equation of state, elastic constants and phonon frequencies are found
to be in good agreement with available experimental data. A zone boundary (1/3,
1/3, 0) K-point phonon mode becomes soft for pressures above P=32 GPa. Around
the same pressure, studies of the Born stability criteria reveal that the
structure is mechanically unstable. The phonon and elastic softening are
related to the high pressure phase transitions and amorphization of quartz and
these studies suggest that the mean transition pressure is lowered under
non-hydrostatic conditions. Application of uniaxial pressure, results in a
post-quartz crystalline monoclinic C2 structural transition in the vicinity of
the K-point instability. This structure, intermediate between quartz and
stishovite has two-thirds of the silicon atoms in octahedral coordination while
the remaining silicon atoms remain tetrahedrally coordinated. This novel
monoclinic C2 polymorph of silica, which is found to be metastable under
ambient conditions, is possibly one of the several competing dense forms of
silica containing octahedrally coordinated silicon. The possible role of high
pressure ferroelastic phases in causing pressure induced amorphization in
silica are discussed.Comment: 17 pages, 8 figs., 8 Table
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