Related papers: Fast Molecular-Dynamics Simulation for Ferroelectr…
We give detailed analysis of the effect of depolarizing field in nanometer-size ferroelectric capacitors studied by Kim et al. [Phys. Rev. Lett. 95, 237602 (2005)]. We calculate a critical thickness of the homogeneous state and its…
We consider 1D lattices described by Hubbard or Bose-Hubbard models, in the presence of periodic high-frequency perturbations, such as uniform ac force or modulation of hopping coefficients. Effective Hamiltonians for interacting particles…
The finite screening length by real metallic electrodes, albeit very small (<1A), results in finite depolarizing field that tends to split the film into domains. In very thin ferroelectric films the domain structure reduces to sinusoidal…
The properties of a ferroelectric, (001)-oriented, thin film clamped to a substrate are investigated analytically and numerically. The emphasis is on the tetragonal, polydomain, ferroelectric phase, using a three domain structure, as is…
We study light-mediated interactions between spatially separated molecules using real-time quantum electrodynamical time-dependent density functional theory based on the Pauli-Fierz Hamiltonian. An ultrashort delta-kick excitation…
Due to its extremely short timescale, the non-equilibrium melting of metals is exceptionally difficult to probe experimentally. The knowledge of melting mechanisms is thus based mainly on the results of theoretical predictions. This work…
Polarization switching in ferroelectric BaTiO3 can proceed through fundamentally different mechanisms - yet the conditions that determine which pathway is realized remain poorly understood. Using machine-learning potential-based molecular…
We used first-principles methods to perform a systematic search for potentially-stable phases of multiferroic BiFeO3. We considered a simulation cell compatible with the atomic distortions that are most common among perovskite oxides, and…
Flexoelectricity describes the coupling between polarization and strain/stress gradients in insulating crystals. In this paper, using the Landau-Ginsburg-Devonshire phenomenological approach, we found that flexoelectricity could increase…
A thermodynamic theory of ferroelectric thin film multilayers is developed. The free energy function is written down using a multilayer model in which c-domain layers of one ferroelectric material alternate with a-domain layers of a second…
Nanoscale ferroelectrics that can be integrated into microelectronic fabrication processes are highly desirable for low-power computing and non-volatile memory devices. However, scalable novel ferroelectric materials, such as hafnium oxide…
Amorphous ferrimagnetic TbFeCo thin films are found to exhibit exchange bias effect near the compensation temperature by magnetic hysteresis loop measurement. The observed exchange anisotropy is believed to originate from the exchange…
We develop a theory for dynamic hysteresis in ferromagnetic thin films, on the basis of the phenomenological principle of loss separation. We observe that, remarkably, the theory of loss separation, originally derived for bulk metallic…
We present a computationally efficient general first-principles based method for spin-lattice simulations for solids. Our method is based on a combination of atomistic spin dynamics and molecular dynamics, expressed through a spin-lattice…
Enhancing the switching speed of oxide-based memristive devices at a low voltage level is crucial for their use as non-volatile memory and their integration into emerging computing paradigms such as neuromorphic computing. Efforts to…
Here, we propose a platform based on ultra-cold fermionic molecules trapped in optical lattices to simulate nonadiabatic effects, as they appear in certain molecular dynamical problems. The idea consists of a judicious choice of two…
Structural studies on ultrathin SrRuO3/BaTiO3/SrRuO3 capacitors, with BaTiO3 thicknesses of between 5 nm and 30 nm, show well-defined interfaces between ferroelectric BaTiO3 and electrode SrRuO3 layers. In these capacitors, we cannot…
Going down to the limit of ultrathin films holds promise for a new generation of devices such as ferroelectric tunnel junctions or resistive memories. However, these length scales also make the devices sensitive to parasitic effects related…
We present a first-principles study of electronic and magnetic properties of thin Co films on a BaTiO$_3$(001) single crystal. The crystalline structure of 1, 2, and 3 monolayer thick Co films was determined and served as input for…
Developing efficient path integral (PI) methods for atomistic simulations of vibrational spectra in heterogeneous condensed phases and interfaces has long been a challenging task. Here, we present the h-CMD method, short for hybrid centroid…