相关论文: Piezo- and pyroelectricity in Zirconia: a study wi…
Hafnia-based ferroelectrics have become a valuable class of electronic functional materials at the nanoscale, showing great potential for next-generation memory and logic devices. However, more robust ferroelectric properties and better…
We propose a hybrid scheme that interpolates smoothly the Ziegler-Biersack-Littmark (ZBL) screened nuclear repulsion potential with a newly developed deep learning potential energy model. The resulting DP-ZBL model can not only provide…
HfO2, a simple binary oxide, holds ultra-scalable ferroelectricity integrable into silicon technology. Polar orthorhombic (Pbc21) form in ultra-thin-films ascribes as the plausible root-cause of the astonishing ferroelectricity, which has…
Zirconium hydride is an important material for storage of hydrogen isotopes. Here we report the structural, electronic, vibrational and thermodynamic properties of ZrH2, ZrD2 and ZrT2 using density functional theory (DFT). The structural…
Energy harvesting (EH) is a multidisciplinary research area, involving physics, materials science and engineering, with the objective of providing renewable sources of sufficient power to operate targeted low-power applications.…
Barium zirconate BaZrO3 is one of few perovskites that is claimed to retain an average cubic structure down to 0K at ambient pressure, while being energetically very close to a tetragonal phase obtained by condensation of a soft phonon mode…
A thermodynamic theory of ferroelectric thin film multilayers is developed. The free energy function is written down using a multilayer model in which c-domain layers of one ferroelectric material alternate with a-domain layers of a second…
Liquid water exhibits several important anomalous properties in the vicinity of the melting temperature ($T_{\mathrm{m}}$) of ice Ih, including a higher density than ice and a density maximum at 4~$^{\circ}$C. Experimentally, an isotope…
Long-range electrostatic interactions critically affect polar materials. However, state-of-the-art atomistic potentials, such as neural networks or Gaussian approximation potentials employed in large-scale simulations, often neglect the…
In this work we use a phenomenological theory of ferroelectric switching in BiFeO$_3$ thin films to uncover the mechanism of the two-step process that leads to the reversal of the weak magnetization of these materials. First, we introduce a…
Piezoelectrics have long been studied using parameterized models fit to experimental data, starting with the work of Devonshire in 1954. Much has been learned using such approaches, but they can also miss major phenomena if the materials…
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…
The interplay between electrochemical surface charges and bulk ferroelectricity in thin films gives rise to a continuum of coupled ferro-ionic states. These states are exquisitely sensitive to chemical and electric conditions at the…
Thermomechanical cycles with a ferroelectric working substance convert heat to electrical energy. As shown here, magnetoelectrically coupled ferroelectric/ferromangtic composites (also called multiferroics) add new functionalities and allow…
Information over the phonon band structure is crucial to predicting many thermodynamic properties of materials, such as thermal transport coefficients. Highly accurate phonon dispersion curves can be, in principle, calculated in the…
In complex oxides, charge carriers often couple strongly with lattice vibrations to form polarons-entangled electron-phonon quasiparticles whose transport properties remain difficult to characterize. Experimental access to intrinsic…
Ferroelectricity, especially in hafnia-based thin films at nanosizes, has been rejuvenated in the fields of low-power, nonvolatile and Si-compatible modern memory and logic applications. Despite tremendous efforts to explore the formation…
The electromechanical response of PbZr0.52Ti0.48O3 (PZT) near the morphotropic phase boundary (MPB) is strongly influenced by crystallographic texture and residual stress, both of which affect domain switching behavior. While these effects…
Amorphous silica (a-SiO$_2$) is a foundational disordered material for which the thermal transport properties are important for various applications. To accurately model the interatomic interactions in classical molecular dynamics (MD)…
We investigate a system composed of an ensemble of room temperature rare-earth ions embedded in a bulk crystal, intrinsically coupled to internal strain via their sensitivity to the surrounding crystal field. We evidence the generation of a…