183 research outputs found
A Hybrid model for the origin of photoluminescence from Ge nanocrystals in SiO matrix
In spite of several articles, the origin of visible luminescence from
germanium nanocrystals in SiO matrix is controversial even today. Some
authors attribute the luminescence to quantum confinement of charge carriers in
these nanocrystals. On the other hand, surface or defect states formed during
the growth process, have also been proposed as the source of luminescence in
this system. We have addressed this long standing query by simultaneous
photoluminescence and Raman measurements on germanium nanocrystals embedded in
SiO matrix, grown by two different techniques: (i) low energy
ion-implantation and (ii) atom beam sputtering. Along with our own experimental
observations, we have summarized relevant information available in the
literature and proposed a \emph{Hybrid Model} to explain the visible
photoluminescence from nanocrystalline germanium in SiO matrix.Comment: 23 pages, 8 figure
Ab initio phonon dispersion curves and interatomic force constants of barium titanate
The phonon dispersion curves of cubic BaTiO_3 have been computed within a
first-principles approach and the results compared to the experimental data.
The curves obtained are very similar to those reported for KNbO_3 by Yu and
Krakauer [Phys. Rev. Lett. 74, 4067 (1995)]. They reveal that correlated atomic
displacements along chains are at the origin of the ferroelectric
instability. A simplified model illustrates that spontaneous collective
displacements will occur when a dozen of aligned atoms are coupled. The
longitudinal interatomic force constant between nearest neighbour Ti and O
atoms is relatively weak in comparison to that between Ti atoms in adjacent
cells. The small coupling between Ti and O displacements seems however
necessary to reproduce a ferroelectric instability.Comment: 12 pages, 4 figure
Phase transitions in BaTiO from first principles
We develop a first-principles scheme to study ferroelectric phase transitions
for perovskite compounds. We obtain an effective Hamiltonian which is fully
specified by first-principles ultra-soft pseudopotential calculations. This
approach is applied to BaTiO, and the resulting Hamiltonian is studied
using Monte Carlo simulations. The calculated phase sequence, transition
temperatures, latent heats, and spontaneous polarizations are all in good
agreement with experiment. The order-disorder vs.\ displacive character of the
transitions and the roles played by different interactions are discussed.Comment: 13 page
Third order dielectric susceptibility in a model quantum paraelectric
In the context of perovskite quantum paraelectrics, we study the effects of a
quadrupolar interaction , in addition to the standard dipolar one .
We concentrate here on the nonlinear dielectric response , as
the main response function sensitive to quadrupolar (in our case
antiquadrupolar) interactions. We employ a 3D quantum four-state lattice model
and mean-field theory. The results show that inclusion of quadrupolar coupling
of moderate strength () is clearly accompanied by a
double change of sign of from negative to positive, near the
quantum temperature where the quantum paraelectric behaviour sets in. We
fit our to recent experimental data for SrTiO, where the
sign change is identified close to .Comment: 22 page
First-principles theory of ferroelectric phase transitions for perovskites: The case of BaTiO3
We carry out a completely first-principles study of the ferroelectric phase
transitions in BaTiO. Our approach takes advantage of two features of these
transitions: the structural changes are small, and only low-energy distortions
are important. Based on these observations, we make systematically improvable
approximations which enable the parameterization of the complicated energy
surface. The parameters are determined from first-principles total-energy
calculations using ultra-soft pseudopotentials and a preconditioned
conjugate-gradient scheme. The resulting effective Hamiltonian is then solved
by Monte Carlo simulation. The calculated phase sequence, transition
temperatures, latent heats, and spontaneous polarizations are all in good
agreement with experiment. We find the transitions to be intermediate between
order-disorder and displacive character. We find all three phase transitions to
be of first order. The roles of different interactions are discussed.Comment: 33 pages latex file, 9 figure
Tunable local polariton modes in semiconductors
We study the local states within the polariton bandgap that arise due to deep
defect centers with strong electron-phonon coupling. Electron transitions
involving deep levels may result in alteration of local elastic constants. In
this case, substantial reversible transformations of the impurity polariton
density of states occur, which include the appearance/disappearance of the
polariton impurity band, its shift and/or the modification of its shape. These
changes can be induced by thermo- and photo-excitation of the localized
electron states or by trapping of injected charge carriers. We develop a simple
model, which is applied to the center in . Further possible
experimental realizations of the effect are discussed.Comment: 7 pages, 3 figure
The polarizability model for ferroelectricity in perovskite oxides
This article reviews the polarizability model and its applications to
ferroelectric perovskite oxides. The motivation for the introduction of the
model is discussed and nonlinear oxygen ion polarizability effects and their
lattice dynamical implementation outlined. While a large part of this work is
dedicated to results obtained within the self-consistent-phonon approximation
(SPA), also nonlinear solutions of the model are handled which are of interest
to the physics of relaxor ferroelectrics, domain wall motions, incommensurate
phase transitions. The main emphasis is to compare the results of the model
with experimental data and to predict novel phenomena.Comment: 55 pages, 35 figure
The physics of dynamical atomic charges: the case of ABO3 compounds
Based on recent first-principles computations in perovskite compounds,
especially BaTiO3, we examine the significance of the Born effective charge
concept and contrast it with other atomic charge definitions, either static
(Mulliken, Bader...) or dynamical (Callen, Szigeti...). It is shown that static
and dynamical charges are not driven by the same underlying parameters. A
unified treatment of dynamical charges in periodic solids and large clusters is
proposed. The origin of the difference between static and dynamical charges is
discussed in terms of local polarizability and delocalized transfers of charge:
local models succeed in reproducing anomalous effective charges thanks to large
atomic polarizabilities but, in ABO3 compounds, ab initio calculations favor
the physical picture based upon transfer of charges. Various results concerning
barium and strontium titanates are presented. The origin of anomalous Born
effective charges is discussed thanks to a band-by-band decomposition which
allows to identify the displacement of the Wannier center of separated bands
induced by an atomic displacement. The sensitivity of the Born effective
charges to microscopic and macroscopic strains is examined. Finally, we
estimate the spontaneous polarization in the four phases of barium titanate.Comment: 25 pages, 6 Figures, 10 Tables, LaTe
Flux Phase as a Dynamic Jahn-Teller Phase: Berryonic Matter in the Cuprates?
There is considerable evidence for some form of charge ordering on the
hole-doped stripes in the cuprates, mainly associated with the low-temperature
tetragonal phase, but with some evidence for either charge density waves or a
flux phase, which is a form of dynamic charge-density wave. These three states
form a pseudospin triplet, demonstrating a close connection with the E X e
dynamic Jahn-Teller effect, suggesting that the cuprates constitute a form of
Berryonic matter. This in turn suggests a new model for the dynamic Jahn-Teller
effect as a form of flux phase. A simple model of the Cu-O bond stretching
phonons allows an estimate of electron-phonon coupling for these modes,
explaining why the half breathing mode softens so much more than the full
oxygen breathing mode. The anomalous properties of provide a coupling
(correlated hopping) which acts to stabilize density wave phases.Comment: Major Revisions: includes comparisons with specific cuprate phonon
modes, 16 eps figures, revte
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