相关论文: Optimal configuration of microstructure in ferroel…

The standard method to determine physical parameters of piezoceramics, established by IEEE, has been utilized for decades by the number of researchers, yet it omits presence of important loss factors and possesses serious deficits that…

Novel imaging spin-filter techniques, which are based on low energy electron diffraction, are currently of high scientific interest. To improve the spin-detection efficiency a variety of new materials have been introduced in recent years. A…

Improving efficiency of electrical machines requires fundamental knowledge on the mechanisms behind magnetic and eddy current losses of the magnetic core materials, with Fe-Si alloy as a prototype. These losses are intrinsically influenced…

Ceramic is a material frequently used in industry because of its favorable properties. Common approaches in shape optimization for ceramic structures aim to minimize the tensile stress acting on the component, as it is the main driver for…

Covalent-organic frameworks (COFs) are intriguing platforms for designing functional molecular materials. Here, we present a computational study based on van der Waals dispersion-corrected hybrid density functional theory calculations to…

The three-dimensional (3D) microstructures of polycrystalline materials exert a critical influence on their mechanical and physical properties. Realistic, controllable construction of these microstructures is a key step toward elucidating…

The magnetoelectric behavior of BiFeO$_3$ has been explored on the basis of accurate density functional calculations. The structural, electronic, magnetic, and ferroelectric properties of BiFeO$_3$ are predicted correctly without including…

Ferroelectric domains were investigated using piezoresponse force microscopy in superlattices composed of multiferroic BiFeO3 and SrTiO3 layers. Compared to single BiFeO3 thin films, a reduction in the domains size and a suppression of the…

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…

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…

Structural and compositional inhomogeneity is common in zeolites and considerably affects their properties. Conventional transmission electron microscopy (TEM) cannot provide sufficient information on local structures in zeolites due to the…

Structural disorder is common in metal-halide perovskites and important for understanding the functional properties of these materials. First-principles methods can address structure variation on the atomistic scale, but they are often…

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…

In this paper, a new class of optical fibers is studied, i.e. microstructured fibers or photonic crystal fibers (PCF). The main objective is to characterize these fibers using different dispersion diagrams and present an interface that…

We investigate the electronic structure and the ferroelectric properties of the recently discovered multiferroic ScFeO$_3$ by means of ab-initio calculations. The $3d$ manifold of Fe in the half-filled configuration naturally favors an…

We propose a framework to model elastic properties of polycrystals by coupling crystal orientational degrees of freedom with elastic strains. Our model encodes crystal symmetries and takes into account explicitly the strain compatibility…

From an experimental point of view, room temperature ferroelectricity in BiFeO3 is raising many questions. Electric measurements made a long time ago on solid-solutions of BiFeO3 with Pb(Ti,Zr)O3 indicate that a spontaneous electric…

Strain engineering of perovskite oxide thin films has proven to be an extremely powerful method for enhancing and inducing ferroelectric behavior. In ferroelectric thin films and superlattices, the polarization is intricately linked to…

This paper presents a computationally efficient method for the optimal design of silica aerogel porous material systems, balancing thermal insulation performance with mechanical stability under stress concentrations. The proposed approach…

2D Ferroelectricity with switchable electric polarization has drawn widespread attention in condensed matter physics due to its crucial applications in non-volatile memory and ferroelectric spin devices. Despite recent progress in 2D…