相关论文: Fast Molecular-Dynamics Simulation for Ferroelectr…
Antiferroelectrics have received blooming interests because of a wide range of potential applications in energy storage, solid-state cooling, thermal switch, transducer, actuation, and memory devices. Many of those applications are the most…
Recent advances in laser technology enable to follow electronic motion at its natural time-scale with ultrafast pulses, leading the way towards atto- and femtosecond spectroscopic experiments of unprecedented resolution. Understanding of…
Ferroelectric hafnium zirconium oxide (HZO) thin films show significant promise for applications in ferroelectric random-access memory, ferroelectric field-effect transistors, and ferroelectric tunneling junctions. However, there are…
Understanding and controlling the motion, stability, and equilibrium configuration of ferroelectric domain walls is key for their integration into potential nanoelectronics applications, such as ferroelectric racetrack memories. Using…
Proximity to phase transitions (PTs) is frequently responsible for the largest dielectric susceptibilities in ferroelectrics. The impracticality of using temperature as a control parameter to reach those large responses has motivated the…
We present an implementation of the multiconfiguration time-dependent Hartree-Fock method based on the adaptive finite element method for molecules under intense laser pulses. For efficient simulations, orbital functions are propagated by a…
An analysis of the dynamic dielectric and electro-optic relaxation response of thin film ferroelectrics is presented. The analysis is based upon the relaxation of ferroelectric domains with a continuous distribution of sizes given by…
Simulations of laser-induced electron dynamics in a molecular system are performed using time-dependent (TD) equation-of-motion (EOM) coupled-cluster (CC) theory. The target system has been chosen to highlight potential shortcomings of…
Thin ferroelectric BaTiO$_3$ films often exhibit continuous transitions instead of the first-order behavior of bulk crystals, a discrepancy usually attributed to epitaxial strain or dimensionality. Using quasi-adiabatic nanocalorimetry on…
A Landau-Ginsburg-Devonshire-type nonlinear phenomenological theory is presented, which enables the thermodynamic description of dense laminar polydomain states in epitaxial ferroelectric thin films. The theory explicitly takes into account…
In 2008, researchers at the Hewlett-Packard (HP) laboratories claimed to have found an analytical physical model for a genuine memristor device [1]. The model is considered for a thin TiO_2 film containing a region which is highly…
A simple and efficient algorithm of the molecular-dynamics simulation of the hard disk system based on the Event-Driven method is developed. From the analysis of algorithm, the complexity is O(log N) per 1 event, and the constant…
Recent experimental results demonstrate that in thin films ferroelectricity persists down to film thickness of a few unit cells. This finding opens an avenue for novel electronic devices based on ultathin ferroelectrics, but also raises…
We present an experimental demonstration of passive, dynamic thermal regulation in a solid-state system with temperature-dependent thermal emissivity switching. We achieve this effect using a multilayered device, comprised of a vanadium…
A first-principles-based scheme is developed to simulate properties of (001) PbO-terminated Pb(Zr$_{1-x}$Ti$_{x}$)O$_3$ thin films that are under stress-free and open-circuit boundary conditions. Their low-temperature spontaneous…
Binary oxide ferroelectrics like doped HfO2, compatible with complementary metal-oxide-semiconductor (CMOS) platforms, have gained significant interest for energy efficient, scalable, high-performance non-volatile memory and neuromorphic…
We propose an ab-initio molecular dynamics method, capable to reduce dramatically the autocorrelation time required for the simulation of classical and quantum particles at finite temperature. The method is based on an efficient…
The static and dynamic properties of spin-polarons in La-doped $CaMnO_3$ are explored theoretically, by means of an effective low energy Hamiltonian. All parameters from the Hamiltoniain are evaluated from first principles theory, without…
The electrocaloric effect (ECE) in BaTiO3 is simulated using two different first-principles based effective Hamiltonian molecular dynamics methods. The calculations are performed for a wide range of temperatures (30--900 K) and external…
Topological phases have attracted much interest in recent years. While there are a number of three-dimensional materials exhibiting topological properties, there are relatively few two-dimensional examples aside from the well-known quantum…