相关论文: Configuration dependence of physical properties of…
The stability of high-symmetry $P4mm$ polar phase in eleven ferroelectric perovskite superlattices with the polar discontinuity is studied from first principles. In most superlattices, this phase exhibits either the ferroelectric or the…
The stability of a high-symmetry $P4mm$ polar phase in seventeen short-period ferroelectric perovskite superlattices with polar discontinuity is studied from first principles within the density-functional theory. It is shown that in most…
Prediction of properties from composition is a fundamental goal of materials science and can greatly accelerate development of functional materials. It is particularly relevant for ferroelectric perovskite solid solutions where…
We present a first-principles study of the relationship between stress, temperature and electronic properties in piezoelectric ZnO. Our method is a plane wave pseudopotential implementation of density functional theory and density…
First principle calculations are performed to investigate the effect of polar order strength on the thermoelectric (TE) properties of GeTe alloy in its rhombohedral structure. The variation in the polarization state using various…
The dielectric response and structural properties of finite-temperature electron liquids are central to accurately describing the physical behavior of electronic systems. This study presents a robust analytical model for the static…
The paper presents numerical simulations performed on dielectric properties of two-dimensional binary composites on eleven regular space filling tessellations. First, significant contributions of different parameters, which play an…
In this paper, a review on dielectric mixtures and the importance of the numerical simulations of dielectric mixtures are presented. It stresses on the interfacial polarization observed in mixtures. It is shown that this polarization can…
We use first-principles density-functional total energy and polarization calculations to calculate the piezoelectric tensor at zero temperature for both cubic and simple tetragonal ordered supercells of Pb_3GeTe_4. The largest piezoelectric…
We study the interplay of structural and polar distortions in hexagonal YMnO3 and short-period PbTiO3/SrTiO3 superlattices by means of first-principles calculations at constrained electric displacement field D. We find that in YMnO3 the…
Electrostatic interactions play an important role in numerous self-assembly phenomena, including colloidal aggregation. Although colloids typically have a dielectric constant that differs from the surrounding solvent, the effective…
The role of defects in solids of mixed ionic-covalent bonds such as ferroelectric oxides is complex. Current understanding of defects on ferroelectric properties at the single-defect level remains mostly at the empirical level, and the…
Introducing structural and/or chemical heterogeneity into otherwise ordered crystals can dramatically alter material properties. Lead-based relaxor ferroelectrics are a prototypical example, with decades of investigation having connected…
We describe the static dielectric response of ferroelastic-dielectric microcomposites. Dependence on temperature, pressure and concentration is considered for temperatures in the paraelastic transition. In recent years there has been…
Ferroelectrics have a spontaneous electrical polarization that is arranged into domains and can be reversed by an externally applied field. This high versatility makes them useful in enabling components such as capacitors, sensors, and…
We study the free energy landscape of a minimal model for relaxor ferroelectrics. Using a variational method which includes leading correlations beyond the mean-field approximation as well as disorder averaging at the level of a simple…
Within the modified model of proton ordering of one-dimensional ferroelectric having hydrogen bonds of PbHPO$_4$-type, their thermodynamic and dynamic characteristics are studied and calculated taking into account the linear (by crystal…
To study the effects appearing under mechanical stresses, we have used the model of glycinium phosphite ferroelectric, modified by taking into account the piezoelectric coupling of ordering structure elements with lattice strains. In the…
The statistical theory of the dipole flexoelectric (FE) polarization in liquid crystals is used to calculate the temperature dependence of order parameters, the elastic constants and the FE coefficients. Two systems with polar wedge-shaped…
Ferroelectrics are attractive candidate materials for environmentally friendly solid state refrigeration free of greenhouse gases. Their thermal response upon variations of external electric fields is largest in the vicinity of their phase…