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We provide a fundamental insight into the microscopic mechanisms of the ageing processes. Using large scale molecular dynamics simulations of the prototypical ferroelectric material PbTiO3, we demonstrate that the experimentally observed…
Fast switching (< 10 nsec) measurement results on the recently developed BST(M) (barium strontium titanium oxide composition with magnesium-based additions) ferroelectric materials are presented. These materials can be used as the basis for…
Ferroelectric quantum criticality in perovskite oxides offers a fertile ground for emergent collective phenomena. Here we develop a first-principles-inspired quantum-statistics-based theoretical analysis of the ferroelectric order and…
Interest in the bulk transition metal dichalcogenides for their electronic, photovoltaic, and optical properties has grown and led to their use in many technological applications. We present a systematic investigation of their interlinked…
Understanding plastic deformation of crystals in terms of the fundamental physics of dislocations has remained a grand challenge in materials science for decades. To overcome this, the Discrete Dislocation Dynamics (DDD) method has been…
We employ a new method for studying compositionally disordered ferroelectric oxides. This method is based on the virtual crystal approximation (VCA), in which two or more component potentials are averaged into a composite atomic potential.…
Micro-Raman spectroscopy and X-ray diffraction have been used to explore the lattice dynamics of Nb-substituted SrBi2(Ta1-xNbx)2O9 (SBTN) crystalline thin films annealed at low temperature, 700oC. It turned out that SrBi2(Ta1-xNbx)2O9 films…
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 consider thermo-optic bistability in resonant excitation of high-quality modes in two-dimensional dielectric resonators. We develop a coupled-mode theory approach which account for the frequency shift due to a temperature dependent…
Low-dimensional metal-semiconductor vertical heterostructures (VH) are promising candidates in the search of electronic devices at the extreme limits of miniaturization. Within this line of research, here we present a…
Starting from the random phase approximation for the weakly coupled multiband tightly-bounded electron systems, we calculate the dielectric matrix in terms of intraband and interband transitions. The advantages of this representation with…
We employ a multiscale approach to model the translocation of biopolymers through nanometer size pores. Our computational scheme combines microscopic Langevin molecular dynamics (MD) with a mesoscopic lattice Boltzmann (LB) method for the…
We propose ferroelectric layer sliding as a new approach to realize and manipulate topological quantum states in two-dimensional (2D) bilayer magnetic van der Waals materials. We show that stacking monolayer ferromagnetic topological states…
The simulation of borosilicate glasses is challenging due to the composition and temperature dependent coordination state of boron atoms. Here, we present a newly developed machine learning optimized classical potential for molecular…
The atomic scale dynamics of halide perovskites have a direct impact not only on their thermal stability but their optoelectronic properties. Progress in machine learned potentials has only recently enabled modeling the finite temperature…
BaTiO$_3$ (BTO) is a prototypical perovskite ferroelectric, whose dielectric permittivity and loss spectra -- which are strongly temperature and frequency dependent -- include contributions from inhomogeneous polarization patterns, with…
Using diffusion Monte Carlo (DMC) and density functional theory (DFT) calculations, we examined the structural stability and interlayer binding properties of PtSe$_2$, a representative transition metal dichalcogenide (TMD) with strong…
Molecular ferroelectrics have attracted increasing interests over the past decade due to mechanical flexibility, chemical diversity, environmental friendliness, easy-processing, and lightness. The performance of molecular ferroelectrics is…
We present a simple, but very realistic, model for a description of pressure induced valence and metal-insulator transitions in mixed valence systems. It is based on the extended Falicov-Kimball model and the supposition that the key…
Intracrystalline diffusion is an invaluable tool for estimating timescales of geological events. Diffusion is typically modeled using gradients in chemical potential. However, chemical potential is derived for uniform pressure and…