Related papers: Fast Molecular-Dynamics Simulation for Ferroelectr…
With the recent experimental verification that ferroelectric lattice distortions survive in the metallic phase of some materials, there is a desire to create devices that are both switchable and take advantage of the novel functionalities…
The electrocaloric effect of BaTiO3 multilayer thick film structure was investigated by direct measurement and theoretical calculation. The samples were prepared by the tape-casting method, which had 180 dielectric layers with an average…
We examine different models and methods for studying finite-temperature magnetic hysteresis in nanoparticles and ultrathin films. This includes micromagnetic results for the hysteresis of a single magnetic nanoparticle which is misaligned…
We present a new approach to carry out non-adiabatic molecular dynamics to study the carrier mobility in an organic monolayer. This approach allows the calculation of a 4802 atom system for 825 fs in about three hours using 51,744 computer…
C60 fullerides are uniquely flexible molecular materials that exhibit a rich variety of behavior, including superconductivity and magnetism in bulk compounds, novel electronic and orientational phases in thin films, and quantum transport in…
We report on spin atomistic calculations used to model static and dynamic magnetic properties of inhomogeneous ultrathin iron films. Active magnetic layers in next-generation spintronic devices are becoming so thin that they exhibit some…
In the paper we consider size effects of phase transitions and polar properties of the thin antiferroelectric films. We modified phenomenological approach proposed by Kittel. The Euler-Lagrange equations were solved by direct variational…
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…
Integrating epitaxial BaTiO$_3$ (BTO) with Si is essential for leveraging its ferroelectric, piezoelectric, and nonlinear optical properties in microelectronics. Recently, heterogeneous integration approaches that involve growth of BTO on…
Currently used methods for the description of thermodynamics of ferroelectric thin films (Landau theory or ab initio based Monte-Carlo simulations) are based on an energy expansion in terms of internal degrees of freedom. It was shown that…
Recently, the development of efficient and non-noble metal electrocatalysts with excellent durability for the hydrogen evolution reaction (HER) has attracted increasing attention. The exotic and robust metallic surface states of topological…
Heterogeneous multiscale methods (HMM) combine molecular accuracy of particle-based simulations with the computational efficiency of continuum descriptions to model flow in soft matter liquids. In these schemes, molecular simulations…
Electronic coherences can be leveraged to control molecular dynamics, but such control is limited by ultrafast decoherence driven by coupling between electronic excitations and molecular vibrations. With the goal of understanding and…
A microscopic model Hamiltonian for the ferroelectric field effect is introduced for the study of oxide heterostructures with ferroelectric components. The long-range Coulomb interaction is incorporated as an electrostatic potential, solved…
In this paper, we consider some second-order effective Hamiltonians describing the interaction of the quantum electromagnetic field with atoms or molecules in the nonrelativistic limit. Our procedure is valid only for off-energy-shell…
Understanding the dynamic behavior of the domain structure is critical to the design and application of super-elastic freestanding ferroelectric thin films. The phase-field simulation is currently a powerful tool for observing, exploring,…
The magnetic behavior of thin ferromagnetic itinerant-electron films is investigated within the strongly correlated single-band Hubbard model. For its approximate solution we apply a generalization of the modified alloy analogy (MAA) to…
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…
Real-time time-dependent density functional theory, in conjunction with the Ehrenfest molecular dynamics scheme, is becoming a popular methodology to investigate ultrafast phenomena on the nanoscale. Thanks to recent developments, it is…
HfO$_2$- and ZrO$_2$-based ferroelectric thin films have emerged as promising candidates for the gate oxides of next generation electronic devices. Recent work has experimentally demonstrated that a tetragonal/orthorhombic (t/o-) phase…