相关论文: Piezo- and pyroelectricity in Zirconia: a study wi…
Multifunctionality as a paradigm requires materials exhibiting multiple superior properties. Integrating second-order optical nonlinearity and large bandgap with piezoelectricity could, for example, enable broadband, strain-tunable…
Boron phosphide (BP) is a (super)hard semiconductor constituted of light elements, which is promising for high demand applications at extreme conditions. The behavior of BP at high temperatures and pressures is of special interest but is…
We present an approach to generate machine-learned force fields (MLFF) with beyond density functional theory (DFT) accuracy. Our approach combines on-the-fly active learning and $\Delta$-machine learning in order to generate an MLFF for…
Utilizing an emergent metric developed from deep learning techniques, we determine the complex potential associated with static quarkonium. This study explores the disintegration process of quarkonium by analyzing the real component of this…
Ferroelastic domain walls (DWs) underpin key functionalities in complex oxides. In free-standing ferroic thin films, where elastic interactions are highly thickness dependent, understanding DW behaviour across length scales and external…
Ferroelectric materials are characterized by the presence of an electric dipole that can be reversed by application of an external electric field, a feature that is exploited in ferroelectric memories. All ferroelectrics are piezoelectric,…
Proximity ferroelectricity is a novel paradigm for inducing ferroelectricity, where a non-ferroelectric polar material, which is unswitchable with an external field below the dielectric breakdown field, becomes a practically switchable…
Many technological applications depend on the response of materials to electric fields, but available databases of such responses are limited. Here, we explore the infrared, piezoelectric and dielectric properties of inorganic materials by…
Quantitative description of finite-temperature properties of displacive ferroelectrics, and in particular the critical behavior, is of fundamental importance to both theory and device design, going beyond the Landau-Ginzburg approach, which…
Phononic properties are commonly studied by calculating force constants using the density functional theory (DFT) simulations. Although DFT simulations offer accurate estimations of phonon dispersion relations or thermal properties, but for…
Surface and ferroelectric properties of PbTiO$_3$ thin films are investigated using an interatomic potential approach with parameters computed from first-principles calculations. We show that a model developed for the bulk describes…
We calculate the pyrocoefficient, static dielectric susceptibility profiles and its thickness dependence of ferroelectric thin films. Also, the temperature dependences of above quantities have been calculated. For the calculations we use…
We present a physics-constrained control-oriented deep learning method for modeling building thermal dynamics. The proposed method is based on the systematic encoding of physics-based prior knowledge into a structured recurrent neural…
We construct a fast, transferable, general purpose, machine-learning interatomic potential suitable for large-scale simulations of $N_2$. The potential is trained only on high quality quantum chemical molecule-molecule interactions, no…
Piezoelectric materials are widely used in all kinds of industries such as electric cigarette lighters, diesel engines and x-ray shutters. However, discovering high-performance and environmentally friendly (e.g. lead-free) piezoelectric…
Quantum materials have exhibited attractive electro-mechanical responses, but their piezoelectric coefficients are far from satisfactory due to the lack of fundamental mechanisms to benefit from the quantum effects. We discovered the valley…
Tungsten (W) is a material of choice for the divertor material due to its high melting temperature, thermal conductivity, and sputtering threshold. However, W has a very high brittle-to-ductile transition temperature and at fusion reactor…
We report on the development of a novel flexible piezo/pyro-electric nanogenerator (PPNG) that combines a uniform film of poly(vinylidene fluoride) (PVDF) infiltrated over vertically supported SiO2 nanowires (NWs) to enhance both…
Understanding the structure and properties of refractory oxides are critical for high temperature applications. In this work, a combined experimental and simulation approach uses an automated closed loop via an active-learner, which is…
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…