相关论文: Accurate force field of two-dimensional ferroelect…
Two-dimensional sliding ferroelectrics, with their unique stacking degrees of freedom, offer a different approach to manipulate polarization by interlayer sliding. Bending sliding ferroelectrics inevitably leads to interlayer sliding…
Biomolecular thermodynamics and spectroscopy depend on relative conformer energies, local curvatures, and collective dipole fluctuations on the potential-energy surface. Conventional molecular mechanics force fields enable large-scale…
Ferroelectric domain walls are quasi-2D systems that show great promise for the development of non-volatile memory, memristor technology and electronic components with ultra-small feature size. Electric fields, for example, can change the…
In order to promote the development of the next generation of nano-spintronic devices, it is of great significance to tune the freedom of valley in two-dimensional (2D) materials. Here, we propose a mechanism for manipulating the valley and…
Two-dimensional Ferrovalley materials with intrinsic valley polarization are rare but highly promising for valley-based nonvolatile random access memory and valley filter. Using Kinetically Limited Minimization (KLM), an unconstrained…
Multiferroic (MF) devices based on simultaneous ferroelectric and ferromagnetic phenomena are considered to be promising candidates for future bi-functional micro/nano-electronics. The multiferroic phenomena in two-dimensional materials is…
Force field have for decades proven to be an indispensable tool for molecular simulations which are out of reach for ab-initio methods. Recent efforts to improve the accuracy of these simulations have focused on the inclusion of many-body…
Deep learning techniques have opened a new venue for electronic structure theory in recent years. In contrast to traditional methods, deep neural networks provide much more expressive and flexible wave function ansatz, resulting in better…
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…
Ferroelectricity, a spontaneous and reversible electric polarization, is found in certain classes of van der Waals (vdW) material heterostructures. The discovery of ferroelectricity in twisted vdW layers provides new opportunities to…
Nanoelectronic devices emulating neuro-synaptic functionalities through their intrinsic physics at low operating energies is imperative toward the realization of brain-like neuromorphic computers. In this work, we leverage the non-linear…
Four-dimensional scanning transmission electron microscopy (4D-STEM) provides rich, atomic-scale insights into materials structures. However, extracting specific physical properties - such as polarization directions essential for…
Van der Waals (vdW) polytypes of broken inversion and mirror symmetries were recently shown to exhibit switchable electric polarization even at the ultimate two-layer thin limit. Their out-of-plane polarization was found to accumulate in a…
Piezoelectric and ferroelectric properties in the two dimensional (2D) limit are highly desired for nanoelectronic, electromechanical, and optoelectronic applications. Here we report the first experimental evidence of out-of-plane…
Two-dimensional (2D) magnets have broad application prospects in the spintronics, but how to effectively control them with a small electric field is still an issue. Here we propose that 2D magnets can be efficiently controlled in a…
Layers of perovskites, found in 3D materials, 2D heterostructures, and nanotubes, often distort from high symmetry to facilitate dipole polarisation that is exploitable in many applications. Using density-functional theory calculations,…
Machine learning force fields offer the ability to simulate biomolecules with quantum mechanical accuracy while significantly reducing computational costs, attracting growing attention in biophysics. Meanwhile, leveraging the efficiency of…
Long-range ferroelectric crystalline order usually fades away as the spatial dimension decreases, hence there are few two-dimensional (2D) ferroelectrics and far fewer one-dimensional (1D) ferroelectrics. Due to the depolarization field,…
Nowadays, designing and searching for materials with multiple functional characteristics are the key to achieving high-performance electronic devices. Among many candidates, two-dimensional multiferroic materials have great potential to be…
Electric field plays an important role in ferroelectric phase transition. There have been numerous phase field formulations attempting to account for electrostatic interactions subject to different boundary conditions. In this paper, we…