相关论文: Fast Molecular-Dynamics Simulation for Ferroelectr…

We measured the temperature dependences of the capacity and dielectric losses of the tape-casted dense ferroelectric composites consisting of 28 vol.% BaTiO3 nanoparticles (average size 24 nm) in the polyvinyl butyral polymer and 35 vol.%…

While nanoscale electronic logic circuits are well-established, the development of na-noscale thermal logic circuits has been slow, mainly due to the absence of efficient and controllable nonvolatile field-effect thermal transistors. In…

Results of quasi-classical molecular dynamics simulations of the quantum electron gas are reported. Quantum effects corresponding to the Pauli and the Heisenberg principle are modeled by an effective momentum-dependent Hamiltonian. The…

Nanostructured ferroelectrics display exotic multidomain configurations resulting from the electrostatic and elastic boundary conditions they are subject to. While the ferroelectric domains appear frozen in experimental images, atomistic…

We analyze the interaction of an electromagnetic spike (one cycle) with a thin layer of ferroelectric medium with two equilibrium states. The model is the set of Maxwell equations coupled to the undamped Landau-Khalatnikov equation, where…

We simulate the liquid silicon surface with first-principles molecular dynamics in a slab geometry. We find that the atom-density profile presents a pronounced layering, similar to those observed in low-temperature liquid metals like Ga and…

Supercapacitors store energy via the formation of an electric double layer, which generates a strong electric field at the electrode-electrolyte interface. Unlike conventional metallic electrodes, graphene-derived materials suffer from a…

A parameterized effective Hamiltonian approach is used to investigate KTaO$_3$. We find that the experimentally observed anomalous dielectric response of this incipient ferroelectric is well reproduced by this approach, once quantum effects…

Structural, electronic and dielectric properties of high-quality ultrathin BaTiO3 films are investigated. The films, which are grown by ozone-assisted molecular beam epitaxy on Nb-doped SrTiO3 (001) substrates and having thicknesses as thin…

Despite their rich information content, electronic structure data amassed at high volumes in $ab$ $initio$ molecular dynamics simulations are generally under-utilized. We introduce a transferable high-fidelity neural network representation…

In a ferroelectric field effect transistor (FeFET), it is generally assumed that the ferroelectric gate plays a purely electrostatic role. Recently it has been shown that in some cases, which could be called 'active FeFETs', electronic…

We present a high-throughput computational screening for fast lithium-ion conductors to identify promising materials for application in all solid-state electrolytes. Starting from more than 30,000 Li-containing experimental structures…

Freestanding ferroelectric membranes are promising for flexible electronics, nonvolatile memory, photonics, and spintronics, but their synthesis is challenged by the need for reproducibility with precise stoichiometric control. Here, we…

The growing use of ferroelectric-based technology, extending beyond conventional memory storage applications, necessitates the development of compact models that can be easily integrated into circuit simulation environments. These models…

The growth of atomically-flat thin films of ferroelectric PbTiO3 on SrTiO3 substrates, using molecular beam epitaxy, is reported. The main issue in the growth of these materials is the high volatility of lead. This can be largely overcome…

We have investigated the crystal structure and the ferroelectric properties of BaTiO3 thin films with YBa2Cu3O7-d as the bottom and Au as the top electrode. Epitaxial heterostructures of YBa2Cu3O7-d and BaTiO3 were prepared by dc and rf…

Impressive advances in the field of molecular spintronics allow one to study electron transport through individual magnetic molecules embedded between metallic leads in the purely quantum regime of single electron tunneling. Besides…

Domain engineering in ferroelectric thin films is crucial for next-generation microelectronic and photonic technologies. Here, a method is demonstrated to precisely control domain configurations in BaTiO$_3$ thin films through low-energy He…

Quantum effects of lattice vibration play a major role in many physical properties of condensed matter systems, including thermal properties such as specific heat, structural phase transition, as well as phenomena such as quantum crystal…

Here we investigate epitaxial Hf0.5Zr0.5O2 ferroelectric thin films as potential candidates to be used as non-volatile electric-field-modulated thermal memories. The electric-field dependence of the thermal conductivity of…