相关论文: Tilt-driven antiferroelectricity in PbZrO$_3$
We present a study based on several advanced First-Principles methods, of the recently synthesized PbNiO3 [J. Am. Chem. Soc 133, 16920 (2011)], a rhombohedral antiferromagnetic insulator which crystallizes in the highly distorted R3c…
The polarization response of antiferroelectrics to electric fields is such that the materials can store large energy densities, which makes them promising candidates for energy storage applications in pulsed-power technologies. However,…
We use a first-principles rational-design approach to identify a previously-unrecognized class of antiferroelectric materials in the $Pnma$ MgSrSi structure type. The MgSrSi structure type can be described in terms of antipolar distortions…
The antiferroaxial state is emerging as an important ferroic order in condensed matter systems. Here, we establish antiferroaxial altermagnetism as a broadly prevalent, generic, and microscopically grounded multiferroic mechanism, in which…
Couplings between ferroelectric and magnetic orders offer promising routes toward low-dissipation electronics. However, such couplings are notably rare, largely due to the poor compatibility between insulating band structures and…
Layers of perovskites, found in 3D materials, 2D heterostructures, and nanotubes, often distort from high symmetry to facilitate dipole polarisation that is exploitable in many applications. Using density-functional theory calculations,…
Antiferroelectrics exhibit reversible antipolar-polar phase transitions under electric fields, yielding large electrostrain suitable for electromechanical devices. Nevertheless, in thin-film form, the antiferroelectric behavior is often…
We used first-principles calculations to investigate the existence and origin of the ferroelectric in- stability in the ABF3 fluoro-perovskites. We find that many fluoro-perovskites have a ferroelectric instability in their high symmetry…
It is of great interest to design and make materials in which ferroelectric polarisation is coupled to other order parameters such as lattice, magnetic and electronic instabilities. Such materials will be invaluable in next-generation data…
We use a combination of symmetry arguments and first-principles calculations to explore the connection between structural distortions and ferroelectricity in the perovskite family of materials. We explain the role of octahedral rotations in…
Antiferroelectricity is a material property characterized by alternating electric dipoles spontaneously ordered in antiparallel directions. Antiferroelectrics are promising for energy storage, solid-state cooling, and memory technologies;…
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…
Complex polar structures of incommensurate modulations (ICMs) are revealed in chemically modified PbZrO$_3$ perovskite antiferroelectrics using advanced transmission electron microscopy techniques. The Pb-cation displacements, previously…
We describe the design of a new magnetic ferroelectric with large spontaneous magnetization and polarization using first-principles density functional theory. The usual difficulties associated with the production of robustly-insulating…
For the first time we predict the conditions of superparaelectric phase appearance in the ensemble of non-interacting spherical ferroelectric nanoparticles. The superparaelectricity in nanoparticle was defined by analogy with…
Antiferroelectrics are antipolar materials which possess an electric field-induced phase transition to a polar, ferroelectric phase and offer significant potential for sensing/actuation and energy-storage applications. Known…
Recent theoretical work has predicted the existence of a "dipole spiral" structure in strained freestanding membranes of PbTiO$_3$, suggesting a potential route to enhanced electromechanical responses…
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…
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 calculations were performed to investigate the ferroelectric properties of barium titanate and bismuth ferrite, as well as phonon dispersion of BaTiO3, using density functional theory and density functional perturbation…