189 research outputs found
State transition and electrocaloric effect of BaZrTiO: simulation and experiment
The electrocaloric effect (ECE) of BaZrTiO (BZT) is closely
related to the relaxor state transition of the materials. This work presents a
systematic study on the ECE and the state transition of the BZT, using a
combined canonical and microcanonical Monte Carlo simulations based a
lattice-based on a Ginzburg-Landau-type Hamiltonian. For comparison and
verification, experimental measurements have been carried on BTO and BZT
( and ) samples, including the ECE at various temperatures, domain
patterns by Piezoresponse Force Microscopy at room temperature, and the P-E
loops at various temperatures. Results show that the dependency of BZT behavior
of the Zr-concentration can be classified into three different stages. In the
composition range of , ferroelectric domains are visible,
but ECE peak drops with increasing Zr-concentration harshly. In the range of , relaxor features become prominent, and the decrease of
ECE with Zr-concentration is moderate. In the high concentration range of , the material is almost nonpolar, and there is no ECE peak visible.
Results suggest that BZT with certain low range of Zr-concentration around
can be a good candidate with relatively high ECE and
simutaneously wide temperature application range at rather low temperature
Ab initio calculations of structural and electronic properties of CdTe clusters
We present results of a study of small stoichiometric
() clusters and few medium sized non-stoichiometric
[(); ()] clusters using the Density
Functional formalism and projector augmented wave method within the generalized
gradient approximation. Structural properties
{\it viz.} geometry, bond length, symmetry and electronic properties like
HOMO-LUMO gap, binding energy, ionization potential and nature of bonding {\it
etc.} have been analyzed. Medium sized non-stoichiometric clusters were
considered as fragments of the bulk with T{} symmetry. It was observed
that upon relaxation, the symmetry changes for the Cd rich clusters whereas the
Te rich clusters retain their symmetry. The Cd rich clusters develop a
HOMO-LUMO gap due to relaxation whereas there is no change in the HOMO-LUMO gap
of the Te rich clusters. Thus, the symmetry of a cluster seems to be an
important factor in determining the HOMO-LUMO gap.Comment: 8 pages 16 figure
Theory of Luminescent Emission in Nanocrystal ZnS:Mn with an Extra Electron
We consider the effect of an extra electron injected into a doped quantum dot
. The Coulomb interaction and the exchange interaction between the
extra electron and the states of the Mn ion will mix the wavefunctions, split
the impurity energy levels, break the previous selection rules and change the
transition probabilities. Using this model of an extra electron in the doped
quantum dot, we calculated the energy and the wavefunctions, the luminescence
probability and the transition lifetime and compare with the experiments. Our
calculation shows that two orders of magnitudes of lifetime shortening can
occur in the transition when an extra electron is present.Comment: 15 pages, 2 Figs No change in Fig
Effect of nanostructuration on compressibility of cubic BN
Compressibility of high-purity nanostructured cBN has been studied under
quasi-hydrostatic conditions at 300 K up to 35 GPa using diamond anvil cell and
angle-dispersive synchrotron X-ray powder diffraction. A data fit to the Vinet
equation of state yields the values of the bulk modulus B0 of 375(4) GPa with
its first pressure derivative B0' of 2.3(3). The nanometer grain size (\sim20
nm) results in decrease of the bulk modulus by ~9%
Multi-timescale analysis of a metabolic network in synthetic biology: a kinetic model for 3-hydroxypropionic acid production via beta-alanine
A biosustainable production route for 3-hydroxypropionic acid (3HP), an important platform chemical, would allow 3HP to be produced without using fossil fuels. We are interested in investigating a potential biochemical route to 3HP from pyruvate through b -alanine and, in this paper, we develop and solve a mathematical model for the reaction kinetics of the metabolites involved in this pathway. We consider two limiting cases, one where the levels of pyruvate are never replenished, the other where the levels of pyruvate are continuously replenished and thus kept constant. We exploit the natural separation of both the time scales and the metabolite concentrations to make significant asymptotic progress in understanding the system without resorting to computationally expensive parameter sweeps. Using our asymptotic results, we are able to predict the most important reactions to maximize the production of 3HP in this system while reducing the maximum amount of the toxic intermediate compound malonic semialdehyde present at any one time, and thus we are able to recommend which enzymes experimentalists should focus on manipulating
Effect of Particle Size and Pressure on the Transport Properties of the Fast Ion Conductor t‐Li₇SiPS₈
All‐solid‐state batteries promise higher energy and power densities as well as increased safety compared to lithium‐ion batteries by using non‐flammable solid electrolytes and metallic lithium as the anode. Ensuring permanent and close contact between the components and individual particles is crucial for long‐term operation of a solid‐state cell. This study investigates the particle size dependent compression mechanics and ionic conductivity of the mechanically soft thiophosphate solid electrolyte tetragonal Li₇SiPS₈ (t‐LiSiPS) under pressure. The effect of stack and pelletizing pressure is demonstrated as a powerful tool to influence the microstructure and, hence, ionic conductivity of t‐LiSiPS. Heckel analysis for granular powder compression reveals distinct pressure regimes, which differently impact the Li ion conductivity. The pelletizing process is simulated using the discrete element method followed by finite volume analysis to disentangle the effects of pressure‐dependent microstructure evolution from atomistic activation volume effects. Furthermore, it is found that the relative density of a tablet is a weaker descriptor for the sample's impedance compared to the particle size distribution. The multiscale experimental and theoretical study thus captures both atomistic and microstructural effects of pressure on the ionic conductivity, thus emphasizing the importance of microstructure, particle size distribution and pressure control in solid electrolytes
Exciton states and optical properties of CdSe nanocrystals
The optical spectra of CdSe nanocrystals up to 55 A in diameter are analyzed
in a wide range of energies from the fine structure of the low-energy
excitations to the so-called high-energy transitions. We apply a symmetry-based
method in two steps. First we take the tight-binding (TB) parameters from the
bulk sp^{3}s^{*} TB model, extended to include the spin-orbit interaction. The
full single-particle spectra are obtained from an exact diagonalization by
using a group-theoretical treatment. The electron-hole interaction is next
introduced: Both the Coulomb (direct) and exchange terms are considered. The
high-energy excitonic transitions are studied by computing the electric dipole
transition probabilities between single-particle states, while the transition
energies are obtained by taking into account the Coulomb interaction. The fine
structure of the lowest excitonic states is analyzed by including the
electron-hole exchange interaction and the wurtzite crystal-field terms in the
exciton Hamiltonian. The latter is diagonalized in the single electron-hole
pair excitation subspace of progressively increasing size until convergence.
The peaks in the theoretical transition spectra are then used to deduce the
resonant and nonresonant Stokes shifts, which are compared with their measured
values in photoluminescence experiments. We find that the final results depend
on the crystal-field term, the relative size of the surface and the degree of
saturation of the dangling bonds. The results show a satisfactory agreement
with the available experimental data.Comment: Revtex, 24 pages, 7 Postscript figure
Extraordinary room-temperature photoluminescence in WS2 monolayers
Individual monolayers of metal dichalcogenides are atomically thin
two-dimensional crystals with attractive physical properties different from
their bulk layered counterpart. Here we describe the direct synthesis of WS2
monolayers with triangular morphologies and strong room-temperature
photoluminescence (PL). Bulk WS2 does not present PL due to its indirect band
gap nature. The edges of these monolayers exhibit PL signals with extraordinary
intensity, around 25 times stronger than the platelets center. The structure
and composition of the platelet edges appear to be critical for the PL
enhancement effect. Electron diffraction revealed that platelets present zigzag
edges, while first-principles calculations indicate that sulfur-rich zigzag WS2
edges possess metallic edge states, which might tailor the optical response
reported here. These novel 2D nanoscale light sources could find diverse
applications including the fabrication of flexible/transparent/low-energy
optoelectronic devices
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