Related papers: Improving the Functional Control of Aged Ferroelec…
It is demonstrated that the substances with small difference in the free energies of the ferroelectric and antiferroelectric phases possess a set of properties characteristic for the so-called "dipole glasses". Possible phase diagrams of…
Artificial tuning of dielectric parameters can result from interface conductivity in polycrystalline materials. In ferroelectric single crystals, it was already shown that ferroelectric domain walls can be the source of such artificial…
The effect of Sr doping in BaTiO3 (BTO) with nominal compositions Ba0.80Sr0.20TiO3 (BSTO) have been explored in its structural, lattice vibration, dielectric, ferroelectric and electrocaloric properties. The temperature dependent dielectric…
For the ferroelectric perovskite compounds BaTiO3 and PbTiO3, we have studied the effects of external electric fields on the structural properties of the (001) surfaces. The field-induced changes in the surface interlayer spacings and…
A newly developed fast molecular-dynamics method is applied to BaTiO3 ferroelectric thin-film capacitors with short-circuited electrodes or under applied voltage. The molecular-dynamics simulations based on a first-principles effective…
Soft solids with tunable mechanical response are at the core of new material technologies, but a crucial limit for applications is their progressive aging over time, which dramatically affects their functionalities. The generally accepted…
Crystal plasticity finite element simulations are frequently employed to predict the plastic anisotropy of polycrystalline metals based on their crystallographic texture. In age-hardenable aluminium alloys, however, the texture-induced…
Using molecular dynamics computer simulations we investigate the aging dynamics of a gel. We start from a fractal structure generated by the DLCA-DEF algorithm, onto which we then impose an interaction potential consisting of a short-range…
Defect engineering can improve the linked charge, spin, and lattice behavior of thermoelectric topological insulators. Using density functional theory with spin orbit coupling, we study structural, electronic, optical, thermoelectric,…
The coupling of active, self-motile particles to topological constraints can give rise to novel non-equilibrium dynamical patterns that lack any passive counterpart. Here we study the behavior of self-propelled rods confined to a compact…
Defects are a universal feature of crystalline solids, dictating the key properties and performance of many functional materials. Given their crucial importance yet inherent difficulty in measuring experimentally, computational methods…
Doping change and distortion effect on the double-exchange ferromagnetism are studied within a simplified double-exchange model. The presence of distortion is modelled by introducing the Falicov-Kimball interaction between itinerant…
Based on first-principles and model calculations we investigate the effect of polar interfaces on the ferroelectric stability of thin-film ferroelectrics. As a representative model, we consider a TiO2-terminated BaTiO3 film with LaO…
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 method for evaluating the piezoelectric response of unpoled ferroelectric ceramics from elastic and dielectric measurements is proposed and tested on BaTiO$_3$. The method is based on the observation that the softening in a ferroelectric…
The advancement of spin-based devices as a replacement for CMOS technology demands lower spin-switching energy in ferromagnetic (FM) materials. Ferroelectric (FE) materials offer a promising avenue for influencing FM properties, yet the…
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…
Magnetism in transition-metal systems emerges from exchange interactions that depend sensitively on carrier density. Yet leveraging this sensitivity to deliberately engineer exchange frustration and associated topological spin textures…
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…
At the physiological level, aging is neither rigid nor unchangeable. Instead, the molecular and mechanisms driving aging are sufficiently plastic that a variety of diverse interventions--dietary, pharmaceutical, and genetic--have been…