414 research outputs found
Comparison of two methods for describing the strain profiles in quantum dots
The electronic structure of interfaces between lattice-mismatched
semiconductor is sensitive to the strain. We compare two approaches for
calculating such inhomogeneous strain -- continuum elasticity (CE, treated as a
finite difference problem) and atomistic elasticity (AE). While for small
strain the two methods must agree, for the large strains that exist between
lattice-mismatched III-V semiconductors (e.g. 7% for InAs/GaAs outside the
linearity regime of CE) there are discrepancies. We compare the strain profile
obtained by both approaches (including the approximation of the correct C_2
symmetry by the C_4 symmetry in the CE method), when applied to C_2-symmetric
InAs pyramidal dots capped by GaAs.Comment: To appear in J. Appl. Physic
Size effects in multiferroic BiFeO3 nanodots: A first-principles-based study
An effective Hamiltonian scheme is developed to investigate structural and
magnetic properties of BiFeO3 nanodots under short-circuit-like electrical
boundary conditions. Various striking effects are discovered. Examples include
(a) scaling laws involving the inverse of the dots' size for the magnetic and
electric transition temperatures; (b) the washing out of some structural phases
present in the bulk via size effects; (c) the possibility of tailoring the
difference between the Neel and Curie temperatures, by playing with the size
and electrical boundary conditions; and (d) an universal critical thickness of
the order of 1.6 nm below which the dots do not possess any long-range ordering
for the electrical and magnetic dipoles, as well as, for the oxygen octahedral
tiltings.Comment: 3 figure
Origin of sawtooth domain walls in ferroelectrics
Domains and domain walls are among the key factors that determine the
performance of ferroelectric materials. In recent years, a unique type of
domain walls, i.e., the sawtooth-shaped domain walls, has been observed in
BiFeO and PbTiO. Here, we build a minimal model to reveal the
origin of these sawtooth-shaped domain walls. Incorporating this model into
Monte-Carlo simulations shows that (i) the competition between the long-range
Coulomb interaction (due to bound charges) and short-range interaction (due to
opposite dipoles) is responsible for the formation of these peculiar domain
walls and (ii) their relative strength is critical in determining the
periodicity of these sawtooth-shaped domain walls. Necessary conditions to form
such domain walls are also discussed
Low temperature superlattice in monoclinic PZT
TEM has shown that the strongly piezoelectric material Pb(Zr0.52Ti0.48)O3
separates into two phases at low temperatures. The majority phase is the
monoclinic phase previously found by x-ray diffraction. The minority phase,
with a nanoscale coherence length, is a slightly distorted variant of the first
resulting from the anti-phase rotation of the oxygen octahedra about [111].
This work clears up a recent controversy about the origin of superlattice peaks
in these materials, and supports recent theoretical results predicting the
coexistence of ferroelectric and rotational instabilities.Comment: REVTeX4, 4 eps figures embedded. JPG version of figs. 2&4 is also
include
Virtual-crystal approximation that works: Locating a composition phase boundary in Pb(Zr_{1-x}Ti_3)O_3
We present a new method for modeling disordered solid solutions, based on the
virtual crystal approximation (VCA). The VCA is a tractable way of studying
configurationally disordered systems; traditionally, the potentials which
represent atoms of two or more elements are averaged into a composite atomic
potential. We have overcome significant shortcomings of the standard VCA by
developing a potential which yields averaged atomic properties. We perform the
VCA on a ferroelectric oxide, determining the energy differences between the
high-temperature rhombohedral, low-temperature rhombohedral and tetragonal
phases of Pb(Zr_{1-x}Ti_x)O_3 at x=0.5 and comparing these results to
superlattice calculations and experiment. We then use our new method to
determine the preferred structural phase at x=0.4. We find that the
low-temperature rhombohedral phase becomes the ground state at x=0.4, in
agreement with experimental findings.Comment: 5 pages, no figure
Coexistence of Ferroelectric Triclinic Phases and Origin of Large Piezoelectric Responses in Highly Strained BiFeO3 films
The structural evolution of the strain-driven morphotropic phase boundary
(MPB) in BiFeO3 films has been investigated using synchrotron x-ray
diffractometry in conjunction with scanning probe microscopy. Our results
demonstrate the existence of mixed-phase regions that are mainly made up of two
heavily tilted ferroelectric triclinic phases. Analysis of first-principles
computations suggests that these two triclinic phases originate from a phase
separation of a single monoclinic state accompanied by elastic matching between
the phase-separated states. These first-principle calculations further reveal
that the intrinsic piezoelectric response of these two low-symmetry triclinic
phases is not significantly large, which thus implies that the ease of phase
transition between these two energetically close triclinic phases is likely
responsible for the large piezoelectric response found in the BiFeO3 films near
its MPB. These findings not only enrich the understandings of the lattice and
domain structure of epitaxial BiFeO3 films but may also shed some light on the
origin of enhanced piezoelectric response near MPB.Comment: 19 pages, 3 figures and 1 tabl
Spin Switching and Magnetization Reversal in Single-Crystal NdFeO\u3csub\u3e3\u3c/sub\u3e
We report an experimental and computational study of single-crystal NdFeO3, which features two inequivalent magnetic sublattices, namely, Fe and Nd sublattices that are coupled in an antiparallel fashion. This paper reveals that a strong interaction between 3d and 4f electrons of the two sublattices along with a spin-lattice coupling drives an extremely interesting magnetic state that is highly sensitive to the orientation and history of weak magnetic field. The following phenomena are particularly remarkable: (1) sharply contrasting magnetization M(T) along the a and c axes; (2) a first-order spin switching along the a axis below 29 K when the system is zero-field-cooled; and (3) a progressive magnetization reversal when the system is field-cooled. The intriguing magnetic behavior is captured in our first-principles density functional theory calculations
Lattice instabilities of PbZrO3/PbTiO3 [1:1] superlattices from first principles
Ab initio phonon calculations for the nonpolar reference structures of the
(001), (110), and (111) PbZrO_3/PbTiO_3 [1:1] superlattices are presented. The
unstable polar modes in the tetragonal (001) and (110) structures are confined
in either the Ti- or the Zr-centered layers and display two-mode behavior,
while in the cubic (111) case one-mode behavior is observed. Instabilities with
pure oxygen character are observed in all three structures. The implications
for the ferroelectric behavior and related properties are discussed.Comment: 12 pages, 2 figures, 7 tables, submitted to PR
A combined theoretical and experimental study of the low temperature properties of BaZrO3
Low temperature properties of BaZrO3 are revealed by combining experimental
techniques (X-ray diffraction, neutron scattering and dielectric measurements)
with theoretical first-principles-based methods (total energy and linear
response calculations within density functional theory, and effective
Hamiltonian approaches incorporating/neglecting zero-point phonon vibrations).
Unlike most of the perovskite systems, BaZrO3 does not undergo any
(long-range-order) structural phase transition and thus remains cubic and
paraelectric down to 2 K, even when neglecting zero-point phonon vibrations. On
the other hand, these latter pure quantum effects lead to a negligible thermal
dependency of the cubic lattice parameter below ~ 40 K. They also affect the
dielectricity of BaZrO3 by inducing an overall saturation of the real part of
the dielectric response, for temperatures below ~ 40 K. Two fine structures in
the real part, as well as in the imaginary part, of dielectric response are
further observed around 50-65 K and 15 K, respectively. Microscopic origins
(e.g., unavoidable defects and oxygen octahedra rotation occurring at a local
scale) of such anomalies are suggested. Finally, possible reasons for the facts
that some of these dielectric anomalies have not been previously reported in
the better studied KTaO3 and SrTiO3 incipient ferroelectrics are also
discussed.Comment: 8 pages, 5 figures, submitted to Physical Review
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