相关论文: Theoretical study of ferroelectric potassium nitra…
AgNbO$_3$ is a lead-free perovskite with considerable potential for energy storage and optoelectronic applications, yet its low-temperature crystal structure has remained controversial. In this Letter, we revisit its low-energy structural…
Stable and switchable polarization of ferroelectric materials opens a possibility to electrically control their functional behavior. A particularly promising approach is to employ ferroelectric tunnel junctions where the polarization…
Properties of (BaTiO$_3$)$_1$/(BaZrO$_3$)$_n$ ferroelectric superlattices (SLs) with $n = {}$1--7 grown in the [001] direction are calculated from first principles within the density functional theory. It is revealed that the…
Two-dimensional ferroelectrics are important quantum materials which have found novel application in nonvolatile memories, however, the effects of reversible polarization on chemical reactions and interaction with environments are rarely…
Potassium sodium niobate is considered a prominent material system as a substitute for lead-containing ferroelectric materials. It exhibits first-order phase transformations and ferroelectricity with potential applications ranging from…
Pure NaNbO$_{3}$ is an antiferroelectric material at room temperature that irreversibly transforms to a ferroelectric polar state when subjected to an external electrical field or lattice strain. Experimentally, it has been observed that…
We report a detailed high-resolution powder neutron diffraction investigation of the structural behaviour of the multiferroic hexagonal polymorph of YMnO3 between room temperature and 1403 K. The study was aimed at resolving previous…
The rotational instability of the electric polarization P during phase transformations between ferroelectric phases is of great practical interest, since it may be accompanied by extremely large values of the piezoelectric coefficient, and…
Using first-principles calculations, we analyze the structural properties of tungsten trioxide WO3 . Our calculations rely on density functional theory and the use of the B1-WC hybrid functional, which provides very good agreement with…
Nanoscale BaTiO3 particles (approximately 10 nm) prepared by ball-milling a mixture of oleic acid and heptane have been reported to have an electric polarization several times larger than that for bulk BaTiO3. In this work, detailed local,…
Ferroelectric materials embedded with dielectric inclusions offer a unique platform for exploring novel topological polar textures. Using first-principles-based atomistic simulations, we investigate the polarization behavior of a BaTiO$_3$…
Phase transformation in finite-size ferroelectrics is of fundamental relevance for understanding collective behaviors and balance of competing interactions in low-dimensional systems. We report a first-principles effective Hamiltonian study…
We present molecular dynamics simulations of solid NaNO$_2$ using pair potentials with the rigid-ion model. The crystal potential surface is calculated by using an \emph{a priori} method which integrates the \emph{ab initio} calculations…
Recent advances in ferroelectrics highlight the role of three-dimensional (3D) polar entities in forming topological polar textures and generating giant electromechanical responses, during polarization rotation. However, current electron…
Co3Si was recently reported to exhibit remarkable magnetic properties in the nanoparticle form [Appl. Phys. Lett. 108, 152406 (2016)], yet better understanding of this material is to be promoted. Here we report a study on the crystal…
The structural and magnetic properties of YVO3, NdVO3 and TbVO3 were investigated by single-crystal and powder neutron diffraction. YVO3 shows a structural phase transition at 200 K from an orthorhombic structure with the space group Pbnm…
The ground-state structure of monolayers and nanoplatelets of SnS with a thickness from two to five monolayers is calculated from first principles. It is shown that nanoobjects with only odd number of monolayers are ferroelectric. The…
Single crystal synthesis, structure, electric polarization and heat capacity measurements on hexagonal InMnO3 show that this small R ion in the RMnO3 series is ferroelectric (space group P63cm). Structural analysis of this system reveals a…
Improper ferroelectrics are described by two order parameters: a primary one, driving a transition to long-range distortive, magnetic or otherwise non-electric order, and the electric polarization, which is induced by the primary order…
The spontaneous polarization of epitaxial BaTiO$_3$/SrTiO$_3$ superlattices is studied as a function of composition using first-principles density functional theory within the local density approximation. With the in-plane lattice parameter…