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Multiferroics have received intense attention due to their great application potential in multi-state information storage devices and new types of sensors. Coupling among ferroic orders such as ferroelectricity, (anti-)ferromagnetism,…
Materials with long-range order like ferromagnetism or ferroelectricity exhibit uniform, yet differently oriented three-dimensional regions called domains that are separated by two-dimensional topological defects termed domain…
Tuning the lattice degree of freedom in nanoscale functional crystals is critical to exploit the emerging functionalities such as piezoelectricity, shape-memory effect, or piezomagnetism, which are attributed to the intrinsic lattice-polar…
Engineering of ferroelectric domain structures enables direct control over the switching dynamics and is crucial for tuning the functional properties of ferroelectrics for various applications, ranging from capacitors to future…
Two-dimensional (2D) ferroelectric semiconductors present opportunities for integrating ferroelectrics into high-density ultrathin nanoelectronics. Among the few synthesized 2D ferroelectrics, $\alpha$-In$_2$Se$_3$, known for its…
We present a first-principles study of model domain walls (DWs) in prototypic ferroelectric PbTiO3. At high temperature the DW structure is somewhat trivial, with atoms occupying high- symmetry positions. However, upon cooling the DW…
A stochastic model of electric field-driven polarization reversal in orthorhombic ferroelectrics is advanced, providing a description of their temporal electromechanical response. The theory accounts for all possible parallel and sequential…
Microstructures forming during ternary eutectic directional solidification processes have significant influence on the macroscopic mechanical properties of metal alloys. For a realistic simulation, we use the well established…
Multiscale modelling is a new paradigm that has emerged in recent times to study the well-known problem of the process-structure-property relationship in the area of materials science and engineering. For obtaining the desired performance…
Modeling microstructure evolution in electrochemical systems is vital for understanding the mechanism of various electrochemical processes. In this work, we propose a general phase field framework that is fully variational and thus…
Ferroic materials (ferromagnetic, ferroelectric, ferroelastic) usually divide into domains with different orientations of their order parameter. Coupling different ferroic systems creates new functionalities, for instance the electrical…
Electric field-induced studies, including phase transition and polarization hysteresis, for ferroelectric HfO2 at the atomic scale are critical since they can largely affect its application in ferroelectric and dielectric devices. However,…
This paper proposes an efficient FDTD technique for determining electromagnetic fields interacting with a finite-sized 2D and 3D periodic structures. The technique combines periodic boundary conditions---modelling fields away from the edges…
Mechanical displacement in commonly used piezoelectric materials is typically restricted to linear or biaxial in nature and to a few percent of the material dimensions. Here, we show that free-standing BaTiO$_3$ membranes exhibit…
Ferroelectric domain walls are nanoscale objects that can be created, positioned, and erased on demand. They often embody functional properties that are distinct from the surrounding bulk material. Enhanced conductivity, for instance, is…
The increasing complexity and scale of photonic and electromagnetic devices demand efficient and accurate numerical solvers. In this work, we develop a parallel overlapping domain decomposition method (DDM) based on the finite-difference…
We present a new multiphase-field theory for describing pattern formation in multi-domain and/or multi-component systems. The construction of the free energy functional and the dynamic equations is based on criteria that ensure mathematical…
Simulating finite temperature phase transitions from first-principles is computationally challenging. Recently, molecular dynamics (MD) simulations using machine-learned force fields (MLFFs) have opened a new avenue for finite-temperature…
The switching of electric polarization induced by electric fields -a fundamental functionality of ferroelectrics- is closely associated with the motions of the domain walls that separate regions with distinct polarization directions.…
General approach for consideration of primary ferroic (ferroelectric, ferromagnetic, ferroelastic) nanoparticles phase transitions was proposed in phenomenological theory framework. The surface stress, order parameter gradient, striction as…