相关论文: Piezo- and pyroelectricity in Zirconia: a study wi…
VO2 is well known for its dual phase transitions; electrical as well as structural, at a single temperature of 340K. The low temperature structural phases of VO2 are different from its high temperature counterpart by means of structural…
The discovery of ferroelectric properties of binary oxides revitalized the interest in ferroelectrics and bridged the scaling gap between the state-of-the-art semiconductor technology and ferroelectric memories. However, before hitting the…
The pyroelectric effect in ferroelectric thin films is typically composed of different contributions, which are difficult to disentangle. In addition, clamping to the substrate interface plays an important role. We studied epitaxial…
Metal-organic framework (MOF) derived materials formed through high temperature processes show great potential as catalysts. However, understanding of structure-property relationships between the initial MOF and the resulting MOF-derived…
HfO$_2$ is an important high-$\kappa$ dielectric and ferroelectric, exhibiting a complex potential energy landscape with several phases close in energy. It is, however, a strongly anharmonic solid, and thus describing its…
A new method for analyzing second-order phase transitions is presented and applied to the polaronic system La$_{0.7}$Ca$_{0.3}$MnO$_{3}$. It utilizes heat capacity and thermal expansion data simultaneously to correctly predict the critical…
Memristors have been intensively studied in recent years as promising building blocks for next-generation non-volatile memory, artificial neural networks and brain-inspired computing systems. Even though the environment adaptability of…
Silica (SiO2) is fundamental to both industrial technology and planetary science, yet the phase relations of its high-pressure polymorphs remain poorly constrained. Here, we develop two machine learning potentials (MLPs) for SiO2 that…
Machine-learning interatomic potentials are widely used as computationally efficient surrogates for density functional theory in atomistic simulations, enabling large-scale, long-time modeling of materials systems. We investigate how…
Computer simulations can provide mechanistic insight into ionic liquids (ILs) and predict the properties of experimentally unrealized ion combinations. However, ILs suffer from a particularly large disparity in the time scales of atomistic…
Using an effective Hamiltonian parametrized from first principles, Monte Carlo simulations are performed in order to study the piezoelectric response of BaTiO3 in the ferroelectric tetragonal phase as a function of temperature. The effect…
Ultrafast coherent control of electric dipoles using strong terahertz (THz) pulses provides a means to discover hidden phases of materials and potentially leads to applications in high-speed electro-optic devices. The effectiveness of this…
The structural and polar properties of BiFeO3 at finite temperature are investigated using an atomistic shell model fitted to first-principles calculations. Molecular Dynamics simulations show a direct transition from the low-temperature…
HfO$_2$- and ZrO$_2$-based ferroelectric thin films have emerged as promising candidates for the gate oxides of next generation electronic devices. Recent work has experimentally demonstrated that a tetragonal/orthorhombic (t/o-) phase…
Machine-learned interatomic potentials (MLIPs) show promise in accurately describing the physical properties of materials, but there is a need for a higher throughput method of validation. Here, we demonstrate using that MLIPs and molecular…
In the last ten years significant advances have been made in our understanding and ability to compute and predict properties of ferroelectrics and piezoelectrics using fundamental physics. Phase diagrams, electromechanical and elastic…
This study presents a computational framework to investigate and predict the complicated multiphase properties of eco-friendly lead-free piezoelectric materials, which are crucial for sustainable technological progress. Although their…
Piezoelectric and ferroelectric ceramics with a high Curie temperature (Tc) have attracted a growing attention owning to their applications under severe environments. In this work, phase structure, dielectric, ferroelectric and…
Currently used methods for the description of thermodynamics of ferroelectric thin films (Landau theory or ab initio based Monte-Carlo simulations) are based on an energy expansion in terms of internal degrees of freedom. It was shown that…
Recent observations of unusual ferroelectricity in thin films of HfO_2 and related materials have attracted broad interest to the materials and led to the emergence of a number of competing models for observed behaviors. Here we develop the…