Related papers: Fast Molecular-Dynamics Simulation for Ferroelectr…
We present a scheme to construct model potentials, with parameters computed from first principles, for large-scale lattice-dynamical simulations of materials. Our method mimics the traditional solid-state approach to the investigation of…
Thin films of high-permittivity dielectrics are considered ideal candidates for realizing high charge density nanosized capacitors for use in next generation energy storage and nanoelectronic applications. The experimentally observed…
The quantitative understanding of converse magnetoelectric effects, i.e., the variation of the magnetization as a function of an applied electric field, in extrinsic multiferroic hybrids is a key prerequisite for the development of future…
Molecular dynamics simulations at a constant electric potential are an essential tool to study electrochemical processes, providing microscopic information on the structural, thermodynamic, and dynamical properties. Despite the numerous…
We investigate the feasibility of simulating different model Hamiltonians used in high-temperature superconductivity. We briefly discuss the most common models and then focus on the simulation of the so-called t-J-U Hamiltonian using…
The perovskite crystal BaTiO3 is modeled using a first-principles based effective Hamiltonian and molecular dynamics simulations are performed to estimate the pyroelectric response. The electrocaloric temperature change, \DeltaT, is…
We develop an accurate nanoelectronic modeling approach for realistic three-dimensional topological insulator nanostructures and investigate their low-energy surface-state spectrum. Starting from the commonly considered four-band…
The continued evolution of CMOS technology demands materials and architectures that emphasize low power consumption, particularly for computations involving large scale data processing and multivariable optimization. Ferroelectric materials…
We study correlation effects and temperature dependencies in the electronic structure of thin ferromagnetic local-moment films. In a first step the Kondo-lattice model is investigated as a candidate for a proper representation of…
Images of surface topography of ultrathin magnetic films have been used for Monte Carlo simulations in the framework of the ferromagnetic Ising model to study the hysteresis and thermal properties of nanomaterials. For high performance…
We perform molecular dynamics simulations of a supported molecular thin film. By varying thickness and temperature, we observe anisotropic mobility as well as strong gradients of both the vibrational motion and the structural relaxation…
The results of computer simulation of the high-energy electrons passage through thin layers of titanium (Ti) and polyimide Kapton$^\circledR$ in the energy range from 3 to 20 MeV are presented. Simulation is carried out using the Geant4…
We consider both experimentally and analytically the transient oscillatory process that arises when a rapid change in voltage is applied to a $Ba_xSr_{1-x}TiO_3$ ferroelectric thin film deposited on an $Mg0$ substrate. High frequency…
We address the question of how the electrocaloric effect in epitaxial thin films of the prototypical ferroelectric BaTiO$_3$ is affected by the clamping to the substrate and by substrate-induced misfit strain. We use molecular dynamics…
We investigate ferroelectric- and resistive switching behavior in 18-nm-thick epitaxial BaTiO$_3$ (BTO) films in a model electrolyte-ferroelectric-semiconductor (EFS) configuration. The system is explored for its potential as a…
Complex oxides offer a wide range of functional properties, and recent advances in fabrication of freestanding membranes of these oxides are adding new mechanical degrees of freedom to this already rich functional ecosystem. Here, we…
Motivated by recent experimental results in ultra-thin helimagnetic Holmium films, we have performed an extensive classical Monte Carlo simulation of films of different thickness, assuming a Hamiltonian with six inter-layer exchange…
Monte Carlo simulations with an effective Hamiltonian parametrized from first principles are performed to study the dielectric response of BaTiO3 as a function of temperature, with particular emphasis on the behavior of the dielectric…
T.W. Noh and his group (Kim et al.: PRL, 2005) have recently published a seminal experimental study of very thin ferroelectric (FE) BaTiO3 capacitors. They found an evidence that all their samples, including the thinnest one (d=5 nm), are…
We discuss ferroelectric phase transitions into single- and multidomain states in very thin films using continuous theory. It is shown that in nearly cubic ferroelectrics the domain state may survive down to atomic film thicknesses, unlike…