Related papers: Piezo- and pyroelectricity in Zirconia: a study wi…
High-entropy pyrochlore oxides possess ultra-low thermal conductivity and excellent high-temperature phase stability, making them promising candidate for next-generation thermal barrier coating (TBC) materials. However, reliable predictive…
Hafnium oxide (HfO2)-based ferroelectrics offer remarkable promise for memory and logic devices in view of their compatibility with traditional silicon CMOS technology, high switchable polarization, good endurance and thickness scalability.…
Signal formation mechanism of Piezoresponse Force Microscopy of piezoelectric surface layers and thin films on stiff and elastically matched substrates is analyzed and thickness dependence of effective piezoelectric response, object…
We show how to construct Landau-like free energy potentials using a machine-learning approach. For concreteness, we focus on perovskite oxide PbTiO$_{3}$. We work with a training set obtained from Monte Carlo simulations based on an…
Lead zirconate titanate (PbZr1-xTixO3, PZT) exhibits excellent piezoelectric properties in the morphotropic phase boundary (MPB) region of its temperature-composition phase diagram. However, the microscopic origin of its high piezoelectric…
We introduce an open-source, fully atomistic second-principles interatomic potential for lead titanate (PbTiO3), a benchmark ferroelectric material known for its strong polarization and hightemperature phase transitions. While density…
The high-temperature cubic-tetragonal phase transition of pure stoichiometric zirconia is studied by molecular dynamics (MD) simulations and within the framework of the Landau theory of phase transformations. The interatomic forces are…
Foundational Machine Learning Potentials can resolve the accuracy and transferability limitations of classical force fields. They enable microscopic insights into material behavior through Molecular Dynamics simulations, which can crucially…
Layered ferromagnetic-piezoelectric composites show mechanical strain mediated electromagnetic coupling. Here we discuss dielectric and piezoelectric properties of ferrite-lead zirconate titanate (PZT) and lanthanum manganite-PZT samples.…
A novel atomistic effective Hamiltonian scheme, incorporating an original and simple bilinear energetic coupling, is developed and used to investigate the temperature dependent physical properties of the prototype antiferroelectric PbZrO3…
Perovskite oxides are known to exhibit many magnetic, electronic and structural phases as function of doping and temperature. These materials are theoretically frequently investigated by the DFT+U method, typically in their ground state…
Rapid emergence of the multimodal imaging in scanning probe, electron, and optical microscopies have brought forth the challenge of understanding the information contained in these complex data sets, targeting both the intrinsic…
It is well known that conventional harmonic lattice dynamics cannot be applied to energetically unstable crystals at 0 K, such as high temperature body centered cubic (BCC) phase of crystalline Zr. Predicting phonon spectra at finite…
Whereas ferroelectricity may vanish in ultra-thin ferroelectric films, it is expected to emerge in ultra-thin anti-ferroelectric films, sparking people's interest in using antiferroelectric materials as an alternative to ferroelectric ones…
The piezoelectric nanomaterial ZnO exhibits an excellent piezoelectric response that can transduce mechanical energy into electrical signals by applying pressure. The piezoelectric behavior of ZnO nanostructures (especially nanorods or…
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…
Proximity ferroelectricity has recently been reported as a new design paradigm for inducing ferroelectricity, where a non-ferroelectric polar material becomes a ferroelectric by interfacing with a thin ferroelectric layer. Strongly polar…
Driven by novel approaches and computational techniques, second-principles atomic potentials are nowadays at the forefront of computational materials science, enabling large-scale simulations of material properties with…
Ferroelectric materials offer unprecedented ultrafast responses and are of great interest for the development of new polarizable media under the influence of an electromagnetic field. Recent research efforts have demonstrated the role of…
Piezoelectricity is a technologically important property of certain insulators in which mechanical strain induces an electrical polarization. However, the rate at which a piezoelectric response can be established over a macroscopic volume…