相关论文: Unified Differentiable Learning of Electric Respon…

Modeling ferroelectric materials from first principles is one of the successes of density-functional theory, and the driver of much development effort, requiring an accurate description of the electronic processes and the thermodynamic…

The discovery of ferroelectricity in HfO$_2$-based thin films opens up new opportunities for using this silicon-compatible ferroelectric to realize low-power logic circuits and high-density non-volatile memories. The functional performances…

Embedding molecular symmetries into machine-learning models is key for efficient learning of chemico-physical scalar properties, but little evidence on how to extend the same strategy to tensorial quantities exists. Here we formulate a…

A current challenge in atomistic machine learning is that of efficiently predicting the response of the electron density under electric fields. We address this challenge with symmetry-adapted kernel functions that are specifically derived…

Dielectrics are crucial for technologies like flash memory, CPUs, photovoltaics, and capacitors, but public data on these materials are scarce, restricting research and development. Existing machine learning models have focused on…

The discovery of two-dimensional (2D) ferroelectrics with switchable out-of-plane polarization such as monolayer $\alpha$-In$_2$Se$_3$ offers a new avenue for ultrathin high-density ferroelectric-based nanoelectronics such as ferroelectric…

Owing to its high scalability and computational efficiency, machine learning methods have been increasingly integrated into various scientific research domains, including ab initio-based materials design. It has been demonstrated that, by…

BaTiO$_3$ (BTO) is a prototypical perovskite ferroelectric, whose dielectric permittivity and loss spectra -- which are strongly temperature and frequency dependent -- include contributions from inhomogeneous polarization patterns, with…

The driving of vibrational motion by external electric fields is a topic of continued interest, due to the possibility of assessing new or metastable material phases with desirable properties. Here, we combine ab initio molecular dynamics…

With the advent of increasingly elaborate experimental techniques in physics, chemistry and materials sciences, measured data are becoming bigger and more complex. The observables are typically a function of several stimuli resulting in…

Accurate prediction of dielectric tensors is essential for accelerating the discovery of next-generation inorganic dielectric materials. Existing machine learning approaches, such as equivariant graph neural networks, typically rely on…

The dynamical processes associated with electric field manipulation of the polarization in a ferroelectric remain largely unknown but fundamentally determine the speed and functionality of ferroelectric materials and devices. Here we apply…

Regression machine learning is widely applied to predict various materials. However, insufficient materials data usually leads to a poor performance. Here, we develop a new voting data-driven method that could generally improve the…

Rapid progress in aberration corrected electron microscopy necessitates development of robust methods for the identification of phases, ferroic variants, and other pertinent aspects of materials structure from imaging data. While…

We use the self-consistent harmonic approximation (SSCHA) with machine learning interatomic potentials to calculate the effect of $^{18}$O substitution on the properties of quantum paraelectric SrTiO$_3$ (STO). We find that calculations…

Composition-temperature phase diagrams are crucial for designing ferroelectric materials, however predicting them accurately remains challenging due to limited phase transformation data and the constraints of conventional methods. Here, we…

The calculation of electron density distribution using density functional theory (DFT) in materials and molecules is central to the study of their quantum and macro-scale properties, yet accurate and efficient calculation remains a…

Modeling the response of material and chemical systems to electric fields remains a longstanding challenge. Machine learning interatomic potentials (MLIPs) offer an efficient and scalable alternative to quantum mechanical methods but do not…

We present a novel deep learning (DL) approach to produce highly accurate predictions of macroscopic physical properties of solid solution binary alloys and magnetic systems. The major idea is to make use of the correlations between…

Machine-learning force fields enable an accurate and universal description of the potential energy surface of molecules and materials on the basis of a training set of ab initio data. However, large-scale applications of these methods rest…