1,927 research outputs found
Polarization enhancement in two- and three-component ferroelectric superlattices
Composition-dependent structural and polar properties of epitaxial
short-period CaTiO_3/SrTiO_3/BaTiO_3 superlattices grown on a SrTiO_3 substrate
are investigated with first-principles density-functional theory computational
techniques. Polarization enhancement with respect to bulk tetragonal BaTiO_3 is
found for two- and three-component superlattices with a BaTiO_3 concentration
of more than 30%. Individual BaTiO_3 layer thickness is identified as an
important factor governing the polarization improvement. In addition, the
degree of inversion-symmetry breaking in three-component superlattices can be
controlled by varying the thicknesses of the component layers. The flexibility
allowed within this large family of structures makes them highly suitable for
various applications in modern nano-electro-mechanical devices.Comment: The following article has been submitted to Applied Physics Letters.
After it is published, it will be found at http://apl.aip.org
Predicting polarization enhancement in multicomponent ferroelectric superlattices
Ab initio calculations are utilized as an input to develop a simple model of
polarization in epitaxial short-period CaTiO3/SrTiO3/BaTiO3 superlattices grown
on a SrTiO3 substrate. The model is then combined with a genetic algorithm
technique to optimize the arrangement of individual CaTiO3, SrTiO3 and BaTiO3
layers in a superlattice, predicting structures with the highest possible
polarization and a low in-plane lattice constant mismatch with the substrate.
This modelling procedure can be applied to a wide range of layered
perovskite-oxide nanostructures providing guidance for experimental development
of nanoelectromechanical devices with substantially improved polar properties.Comment: 4 pages, submitted to PR
Electronic Structure of Sodium Cobalt Oxide: Comparing Mono- and Bilayer-hydrate
To shed new light on the mechanism of superconductivity in sodium cobalt
oxide bilayer-hydrate (BLH), we perform a density functional calculation with
full structure optimization for BLH and its related nonsuperconducting phase,
monolayer hydrate (MLH). We find that these hydrates have similar band
structures, but a notable difference can be seen in the band around
the Fermi level. While its dispersion in the direction is negligibly small
for BLH, it is of the order of 0.1 eV for MLH. This result implies that the
three dimensional feature of the band may be the origin for the
absence of superconductivity in MLH.Comment: 5 pages, 7 figures, to be published in Phys. Rev.
Electron-phonon interaction in Graphite Intercalation Compounds
Motivated by the recent discovery of superconductivity in Ca- and
Yb-intercalated graphite (CaC and YbC) and from the ongoing debate
on the nature and role of the interlayer state in this class of compounds, in
this work we critically study the electron-phonon properties of a simple model
based on primitive graphite. We show that this model captures an essential
feature of the electron-phonon properties of the Graphite Intercalation
Compounds (GICs), namely, the existence of a strong dormant electron-phonon
interaction between interlayer and electrons, for which we
provide a simple geometrical explanation in terms of NMTO Wannier-like
functions. Our findings correct the oversimplified view that
nearly-free-electron states cannot interact with the surrounding lattice, and
explain the empirical correlation between the filling of the interlayer band
and the occurrence of superconductivity in Graphite-Intercalation Compounds.Comment: 13 pages, 12 figures, submitted to Phys. Rev.
Importance of second-order piezoelectric effects in zincblende semiconductors
We show that the piezoelectric effect that describes the emergence of an
electric field in response to a crystal deformation in III-V semiconductors
such as GaAs and InAs has strong contributions from second-order effects that
have been neglected so far. We calculate the second-order piezoelectric tensors
using density functional theory and obtain the piezoelectric field for
[111]-oriented InGaAs quantum wells of realistic dimensions and
concentration . We find that the linear and the quadratic piezoelectric
coefficients have the opposite effect on the field, and for large strains the
quadratic terms even dominate. Thus, the piezoelectric field turns out to be a
rare example of a physical quantity for which the first- and second-order
contributions are of comparable magnitude.Comment: 4 pages, 3 figures, Submitted to Phys. Rev. Let
Effect of Pressure on Superconducting Ca-intercalated Graphite CaC
The pressure effect on the superconducting transition temperature () of
the newly-discovered Ca-intercalated graphite compound CaC has been
investigated up to 16 kbar. is found to increase under pressure
with a large relative ratio / of +0.4 %/kbar. Using
first-principles calculations, we show that the large and positive effect of
pressure on can be explained in the scope of electron-phonon theory due
to the presence of a soft phonon branch associated to in-plane vibrations of Ca
atoms. Implications of the present findings on the current debate about the
superconducting mechanism in graphite intercalation compounds are discussed.Comment: 6 pages, 5 figs, final PRB versio
A real-space grid implementation of the Projector Augmented Wave method
A grid-based real-space implementation of the Projector Augmented Wave (PAW)
method of P. E. Blochl [Phys. Rev. B 50, 17953 (1994)] for Density Functional
Theory (DFT) calculations is presented. The use of uniform 3D real-space grids
for representing wave functions, densities and potentials allows for flexible
boundary conditions, efficient multigrid algorithms for solving Poisson and
Kohn-Sham equations, and efficient parallelization using simple real-space
domain-decomposition. We use the PAW method to perform all-electron
calculations in the frozen core approximation, with smooth valence wave
functions that can be represented on relatively coarse grids. We demonstrate
the accuracy of the method by calculating the atomization energies of twenty
small molecules, and the bulk modulus and lattice constants of bulk aluminum.
We show that the approach in terms of computational efficiency is comparable to
standard plane-wave methods, but the memory requirements are higher.Comment: 13 pages, 3 figures, accepted for publication in Physical Review
Phase diagram of Pb(Zr,Ti)O3 solid solutions from first principles
A first-principles-derived scheme, that incorporates ferroelectric and
antiferrodistortive degrees of freedom, is developed to study
finite-temperature properties of PbZr1-xTixO3 solid solutions near its
morphotropic phase boundary. The use of this numerical technique (i) resolves
controversies about the monoclinic ground-state for some Ti compositions, (ii)
leads to the discovery of an overlooked phase, and (iii) yields three
multiphase points, that are each associated with four phases. Additional
neutron diffraction measurements strongly support some of these predictions.Comment: 10 pages, 2 figure
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
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
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