相关论文: Piezo- and pyroelectricity in Zirconia: a study wi…
Ferroelectric polarization switching underpins the functional performance of a wide range of materials and devices, yet its dependence on complex local microstructural features renders systematic exploration by manual or grid-based…
Ferroelectric memories experienced a revival in the last decade due to the discovery of ferroelectricity in HfO$_2$-based nanometer-thick thin films. These films exhibit exceptional silicon compatibility, overcoming the scaling and…
Ferroelectric and multiferroic materials form an important class of functional materials. Over the last twenty years, first-principles-based effective Hamiltonian approaches have been successfully developed to simulate these materials. In…
Hf0.5Zr0.5O2 (HZO) is a promising candidate for next generation ferroelectric memories and transistors. However, its ferroelectricity origin is still under debate due to the complex of its phase and microstructure in practical samples. In…
We observed that electric field induces phase transition from tetragonal to rhombohedral in polycrystalline morphotropic lead zirconate titanate (PZT) films, as reported in 2011 for bulk PZT. Moreover, we evidenced that this field-induced…
Molecular dynamics simulations predict a giant electrocaloric effect at the ferroelectric-antiferroelectric phase boundary in PZT (PbTiO$_3$-PbZrO$_3$). These large-scale simulations also give insights into the atomistic mechanisms of the…
Realistic models of amorphous ZrO2 are generated in a ``melt-and-quench'' fashion using ab-initio molecular dynamics in a plane-wave pseudopotential formulation of density-functional theory. The structural properties of the resulting…
While piezoelectrics and ferroelectrics are playing a key role in many everyday applications, there are still a number of open questions related to the physics of those materials. In order to foster the understanding of piezoelectrics and…
We show that a deep-learning neural network potential (DP) based on density functional theory (DFT) calculations can well describe Cu-Zr materials, an example of a binary alloy system that can coexist in several ordered intermetallics and…
HfO$_{2}$-based ferroelectric thin films are promising for their application in ferroelectric devices. Predicting the ultimate magnitude of polarization and understanding its switching mechanism are critical to realize the optimal…
The domain size dependence of piezoelectric properties of ferroelectrics is investigated using a continuum Ginzburg-Landau model that incorporates the long-range elastic and electrostatic interactions. Microstructures with desired domain…
Uranium dioxide (UO2) is a prototypical nuclear fuel material, yet predicting its thermophysical properties across a wide temperature range remains challenging. One factor contributing to this difficulty is the complex magnetic ordering at…
Polarons are widespread in functional materials and are key to device performance in several technological applications. However, their effective impact on material behavior remains elusive, as condensed matter studies struggle to capture…
Potentials that could accurately describe the irradiation damage processes are highly desired to figure out the atomic-level response of various newly-discovered materials under irradiation environments. In this work, we introduce a…
We present a detailed theoretical overview of the thermodynamic properties of the dipolar spin ice model, which has been shown to be an excellent quantitative descriptor of the Ising pyrochlore materials Dy_2Ti_2O_7 and Ho_2Ti_2O_7. We show…
Combination of local heating and biasing at the tip-surface junction in temperature-assisted piezoresponse force microscopy (tPFM) opens the pathway for probing local temperature induced phase transitions in ferroics, exploring the…
In multiferroic BiFeO3 thin films grown on highly mismatched LaAlO3 substrates, we reveal the coexistence of two differently distorted polymorphs that leads to striking features in the temperature dependence of the structural and…
THz-range dielectric spectroscopy and first-principle-based effective-Hamiltonian molecular dynamics simulations were employed to elucidate the dielectric response in the paraelectric phase of (Ba,Sr)TiO3 solid solutions. Analysis of the…
Fluid ferroelectrics, a recently discovered class of liquid crystals that exhibit switchable, long-range polar order, offer opportunities in ultrafast electro-optic technologies, responsive soft matter, and next-generation energy materials.…
We use molecular dynamics with a first-principles based shell model potential to study pyroelec- tricity in lithium niobate. We find that the primary pyroelectric effect is dominant, and pyroelec- tricity can be understood simply from the…