Related papers: Atomic Structure of Steps on 180^o Ferroelectric D…
We use density-functional theory with a Hubbard correction to investigate Ti-centered electron polarons at neutral PbO-centered $180^\circ$ domain walls in tetragonal PbTiO$_{3}$. The Hubbard parameter for Ti $3d$ states is determined using…
Domain walls are functionally different from the domains they separate, but little is known about their mechanical properties. Using scanning probe microscopy, we have measured the mechanical response of ferroelectric 180o domain walls and…
In this paper we study the effect of normal and shear strains and oxygen vacancies on the structure of 180^o ferroelectric domain walls in PbTiO_3. It is known that oxygen vacancies move to the domain walls and pin them. Hence, we assume a…
We present a first-principles study of ferroelectric domain walls (FE-DWs) in multiferroic BiFeO$_3$ (BFO), a material in which the FE order parameter coexists with anti-ferrodistortive (AFD) modes involving rotations of the O$_6$…
We use atomistic simulations to study the interactions between two-dimensional domain walls and Sr inclusions in the prototypical ferroelectric BaTiO$_3$. Based on nudged elastic band calculations we predict that the energy barrier for…
Domain walls are of increasing interest in ferroelectrics because of their unique properties and potential applications in future nanoelectronics. However, the thickness of ferroelastic domain walls remains elusive due to the challenges in…
The Landau theory of 180 degrees domain walls in BaTiO3 type ferroelectric particles is presented. Results of exact description of domain walls in bulk enabled us to formulate variational approach to theory of domain walls in corresponding…
We investigate oscillation dynamics of a periodic structure of the $180^\circ$ domain walls in nanometricaly thin substrate-deposited ferroelectric films and superlattices. We calculate dynamic permittivity of such structures and reveal a…
The crystal structures and phonon spectra of orthorhombic cadmium titanate with the $Pbnm$ structure and of its two possible ferroelectrically distorted phases with $Pbn2_1$ and $Pb2_1m$ space groups were calculated from first principles…
Optimizing ferroelectrics for contemporary high-frequency applications asks for the fundamental understanding of ferroelectric switching and domain wall (DW) motion in ultrafast field pulses while the microscopic understanding of the latter…
The symmetry of boundaries between ferroelectric, ferroelastic and antiphase domains is a key element for a theoretical understanding of their properties. Here, we derive this symmetry from their organic relation to the symmetry of the…
Despite multiple efforts, there exist many unsolved fundamental problems related with detection and analysis of internal polarization structure and related phase transitions in ferroelectric domain walls. Their solution can be very…
The control of ferroelectric domain walls and their dynamics on the nanoscale becomes increasingly important for advanced nanoelectronics and novel computing schemes. One common approach to tackle this challenge is the pinning of walls by…
The lattice instabilities of perovskite structure oxides are responsible for many of their interesting properties, such as temperature-dependent ferroelectric phase transitions. First-principles calculations using linear response theory…
We present a first-principles study of 180-degree ferroelectric domain walls in tetragonal barium titanate. The theory is based on an effective Hamiltonian that has previously been determined from first-principles ultrasoft-pseudopotential…
We report a theoretical investigation of a charged 180$^\circ$ domain wall in ferroelectric PbTiO$_3$, compensated by randomly distributed immobile charge defects. For this we utilize atomistic shell-model simulations and continuous…
Ferroelectric domains in PbTiO$_3$/SrTiO$_3$ superlattices were studied using synchrotron X-ray diffraction. Macroscopic measurements revealed a change in the domain wall orientation from $\left\lbrace 100 \right\rbrace $ to $\left\lbrace…
The ease with which domain walls (DWs) in ferroelectric materials can be written and erased provides a versatile way to dynamically modulate heat fluxes. In this work we evaluate the thermal boundary resistance (TBR) of 180$^{\circ}$ DWs in…
The instability of ferroelectric ordering in ultra-thin films is one of the most important fundamental issues pertaining realization of a number of electronic devices with enhanced functionality, such as ferroelectric and multiferroic…
Lead-free antiferroelectric perovskite $\rm AgNbO_3$ is nowadays attracting extensive research interests due to its promising applications in energy storage. Although great progress has been made in optimizing the material performance,…