17 research outputs found
Elastocaloric response of PbTiO3 predicted from a first-principles effective Hamiltonian
A first-principles based effective Hamiltonian is used within a molecular
dynamics simulation to study the elastocaloric effect in PbTiO3. It is found
that the transition temperature is a linear function of uniaxial tensile
stress. Negative temperature change is calculated, when the uniaxial tensile
stress is switched off, as a function of initial temperature
Delta-T(T_initial). It is predicted that the formation of domain structures
under uniaxial tensile stress degrades the effectiveness of the elastocaloric
effect.Comment: 6 pages, 7 figures, published in JPS
Polarization Rotation, Switching and E-T phase diagrams of BaTiO: A Molecular Dynamics Study
We use molecular dynamics simulations to understand the mechanisms of
polarization switching in ferroelectric BaTiO achieved with external
electric field. For tetragonal and orthorhombic ferroelectric phases, we
determine the switching paths, and show that polarization rotation through
intermediate monoclinic phases (a) facilitates switching at low fields (b) is
responsible for a sharp anisotropy in polarization switching. We develop
understanding of this through determination of detailed electric
field-temperature phase diagrams, that are fundamental to technological
applications based on electromechanical and switching response of
ferroelectrics
Ab initio Study of Valley Line on a Total-Energy Surface for Zone-Center Distortions of Ferroelectric Perovskite Oxides BaTiO3 and PbTiO3
An ab initio structure optimization technique is newly developed to determine
the valley line on a total-energy surface for zone-center distortions of
ferroelectric perovskite oxides and is applied to barium titanate BaTiO3 and
lead titanate PbTiO3. The proposed technique is an improvement over King-Smith
and Vanderbilt's scheme [Phys. Rev. B 49, p.5828 (1994)] of evaluating total
energy as a function of the amplitude of atomic displacements. The results of
numerical calculations show that total energy can be expressed as a
fourth-order function of the amplitude of atomic displacements in BaTiO3 but
not in PbTiO3.Comment: 4 pages, 5 figure
ab initio Study of Strain-Induced Ferroelectricity in SrTiO3
Valley lines on total-energy surfaces for the zone-center distortions of
free-standing and in-plane strained SrTiO3 are investigated with a newly
developed first-principles structure optimization technique [Jpn. J. Appl.
Phys. vol.43 (2004), p.6785]. The results of numerical calculations confirmed
that the ferroelectricity is induced, and the Curie temperature is increased,
by applying biaxial compressive or tensile strains. Along the distortion,
strong nonlinear coupling between the soft- and hard-modes is demonstrated.Comment: 15 pages, 10 figures, submitted to Jpn. J. Appl. Phy
Ferroelectric Phase Transitions in Ultra-thin Films of BaTiO3
We present molecular dynamics simulations of a realistic model of an
ultrathin film of BaTiO sandwiched between short-circuited electrodes to
determine and understand effects of film thickness, epitaxial strain and the
nature of electrodes on its ferroelectric phase transitions as a function of
temperature. We determine a full epitaxial strain-temperature phase diagram in
the presence of perfect electrodes. Even with the vanishing depolarization
field, we find that ferroelectric phase transitions to states with in-plane and
out-of-plane components of polarization exhibit dependence on thickness; it
arises from the interactions of local dipoles with their electrostatic images
in the presence of electrodes. Secondly, in the presence of relatively bad
metal electrodes which only partly compensate the surface charges and
depolarization field, a qualitatively different phase with stripe-like domains
is stabilized at low temperature
First-principles accurate total-energy surfaces for polar structural distortions of BaTiO3, PbTiO3, and SrTiO3: consequences to structural transition temperatures
Specific forms of the exchange correlation energy functionals in
first-principles density functional theory-based calculations, such as the
local density approximation (LDA) and generalized-gradient approximations
(GGA), give rise to structural lattice parameters with typical errors of -2%
and 2%. Due to a strong coupling between structure and polarization, the order
parameter of ferroelectric transitions, they result in large errors in
estimation of temperature dependent ferroelectric structural transition
properties. Here, we employ a recently developed GGA functional of Wu and Cohen
[Phys. Rev. B 73, 235116 (2006)] and determine total-energy surfaces for
zone-center distortions of BaTiO3, PbTiO3, and SrTiO3, and compare them with
the ones obtained with calculations based on standard LDA and GGA. Confirming
that the Wu and Cohen functional allows better estimation of structural
properties at 0 K, we determine a new set of parameters defining the effective
Hamiltonian for ferroelectric transition in BaTiO3. Using the new set of
parameters, we perform molecular-dynamics (MD) simulations under effective
pressures p=0.0 GPa, p=-2.0 GPa, and p=-0.005T GPa. The simulations under
p=-0.005T GPa, which is for simulating thermal expansion, show a clear
improvement in the cubic to tetragonal transition temperature and c/a parameter
of its ferroelectric tetragonal phase, while the description of transitions at
lower temperatures to orthorhombic and rhombohedral phases is marginally
improved. Our findings augur well for use of Wu-Cohen functional in studies of
ferroelectrics at nano-scale, particularly in the form of epitaxial films where
the properties depend crucially on the lattice mismatch.Comment: 10 pages, 7 figures, 3 tables, resubmitted to PR