相关论文: Ab initio design of charge-mismatched ferroelectri…

Oxide superlattices represent a potent avenue for tailoring emergent electronic phases through sophisticated interfacial charge transfer and dynamic lattice distortions. This study systematically investigates the structural and electronic…

Antiferroelectrics are promising materials for high energy density capacitors and the search for environmentally-friendly and efficient systems is actively pursued. An elegant strategy to create and design new (anti)ferroic system relies on…

First-principles density functional calculations are performed to investigate the interplay between inplane strains and interface effects in 1by1 PbTiO3/SrTiO3 and BaTiO3/SrTiO3 superlattices of tetragonal symmetry. One particular emphasis…

We report a first-principles study of (BaTiO${_3}$)$_m$/(BaO)$_n$ superlattices for a wide range of periodicities $m/n$. We show that such a system develops a polar zone-center instability for sufficiently large \textit{m}/\textit{n} ratio,…

In the first-principles bulk-layer model the superlattice structure and polarization are determined by first-principles computation of the bulk responses of the constituents to the electrical and mechanical boundary conditions in an…

The metastable nature of the ferroelectric phase of HfO$_2$ is a significant impediment to its industrial application as a functional ferroelectric material. In fact, no polar phases exist in the bulk phase diagram of HfO$_2$, which shows a…

Ab initio calculations are utilized as an input to develop a simple model of polarization in epitaxial short-period CaTiO3/SrTiO3/BaTiO3 superlattices grown on a SrTiO3 substrate. The model is then combined with a genetic algorithm…

Heterostructured material systems devoid of ferroic components are presumed not to display ordering associated with ferroelectricity. In heterostructures composed of transition metal oxides, however, the disruption introduced by an…

Properties of (BaTiO$_3$)$_1$/(BaZrO$_3$)$_n$ ferroelectric superlattices (SLs) with $n = {}$1--7 grown in the [001] direction are calculated from first principles within the density functional theory. It is revealed that the…

Charge-order-driven ferroelectrics are an emerging class of functional materials, distinct from conventional ferroelectrics, where electron-dominated switching can occur at high frequency. Despite their promise, only a few systems…

Using first-principles density functional calculations, we study the interplay of ferroelectricity and polar discontinuities in a range of 1-1 oxide superlattices, built out of ferroelectric and paraelectric components. Studies have been…

Ferroelectric materials are characterized by degenerate ground states with multiple polarization directions. In a ferroelectric capacitor this should manifest as equally favourable up and down polarization states. However, this ideal…

Design of novel artificial materials based on ferroelectric perovskites relies on the basic principles of electrostatic coupling and in-plane lattice matching. These rules state that the out-of-plane component of the electric displacement…

In ferroelectrics, complex interactions among various degrees of freedom enable the condensation of topologically protected polarization textures. Known as ferroelectric solitons, these particle-like structures represent a new class of…

The coupling of ferroelectricity and magnetic order provides rich tunability for engineering material properties and demonstrates great potential for uncovering novel quantum phenomena and multifunctional devices. Here, we report…

Phonon spectra of the paraelectric phase, structure and distribution of polarization in the polar ground state, and energies of ferroelectrically and antiferroelectrically ordered phases were calculated for stress-free…

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…

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…

Based on the locality principle of insulating superlattices, we apply the method of Wu {\it et al} [Phys. Rev. Letter {\bf 101}, 087610 (2008)] to the piezoelectric strains of individual layers under fixed displacement field. For a…

Using first-principles density functional theory, we study piezoelectricity in short-period superlattices made with combination of ferroelectric and paraelectric components and exhibiting polar discontinuities. We show that piezoelectric…