相关论文: Piezo- and pyroelectricity in Zirconia: a study wi…
Ferroelectric Hf0.5Zr0.5O2 (HZO) thin films are promising for next-generation memory and logic devices due to their CMOS compatibility and scalability. The spatial uniformity of the orthorhombic (O) phase is crucial for optimizing…
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…
We generalize a previously established ab initio approach-originally developed for hexagonal close-packed (hcp) metals-to accommodate solids with both internal and external degrees of freedom. This extension enables the thermodynamic and…
While machine-learned interatomic potentials have become a mainstay for modeling materials, designing training sets that lead to robust potentials is challenging. Automated methods, such as active learning and on-the-fly learning, construct…
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…
The extrinsic size effect in Piezoresponse Force Microscopy of ferroelectric and piezoelectric thin films on non-polar dielectric substrate is analyzed. Analytical expressions for effective piezoresponse, object transfer function…
Predicting response of materials to external stimuli is a primary objective of computational materials science. However, current methods are limited to small-scale simulations due to the unfavorable scaling of computational costs. Here, we…
The mechanocaloric effect is the temperature change of a material upon application or removal of an external stress. Beyond its fundamental interest, this caloric response represents a promising and ecofriendly alternative to current…
Pyro-current measurements have been widely used to study ferroelectric properties in multiferroic materials. However, determination of intrinsic polarization by this method is not straightforward because of leakage current and trapped…
A new experimental set-up controlled by computer has been made to measure the pyroelectric charge of ferroelectric materials with a relatively high conductivity at slow rates of temperature variation. It allowed us to obtain the…
We describe an empirical, self-consistent, orthogonal tight-binding model for zirconia, which allows for the polarizability of the anions at dipole and quadrupole levels and for crystal field splitting of the cation d orbitals. This is…
Using the proton ordering model modified by taking into account the dependence of the dipole moments on the order parameter [Vdovych et al, 2014], we explore the piezocaloric and multicaloric effects in the KH$_{2}$PO$_{4}$ type…
In piezoelectric ceramics the changes in the phase stabilities versus stress and temperature in the vicinity of the phase boundary play a central role. The present study was dedicated to the classical piezoelectric, lead-zirconate-titanate…
An unconventional yet facile low-energy method for uniquely synthesizing neat poly(vinylidene fluoride) (PVDF) films for energy harvesting applications through piezo-to-piezo (P2P) conversion is reported. In this novel concept, the…
Under a sufficiently high applied electric field, a non-polar antiferroelectric material, such as \ce{PbZrO3}, can undergo a rapid transformation to a polar ferroelectric phase. While this behavior is promising for energy storage and…
A phenomenological thermodynamic potential was constructed based on the symmetry analysis and property characterization of bulk DyCo2. An eight-order polynomial of Landau expansion was employed to describe the thermodynamic behavior of…
Piezoelectric PZT solid solutions were studied as a function of pressure and temperature. Moderate pressure is found to induce phase transitions to monoclinic phases (Cm,Cc) for Ti-rich PZT, which are the same ferroelectric phases…
Titanium dioxide has been extensively studied in the rutile or anatase phases, while its high-pressure phases are less well understood, despite that many are thought to have interesting optical, mechanical and electrochemical properties.…
First-principles based modeling on phonon dynamics and transport using density functional theory and Boltzmann transport equation has proven powerful in predicting thermal conductivity of crystalline materials, but it remains unfeasible for…
The intermetallic compound ZrCo and its hydrides are important materials for their use in hydrogen isotope storage. The dynamical, thermodynamic and elastic properties of ZrCo and its hydrides ZrCoX3 (X= H, D and T) are reported. While the…