Related papers: On the possibility that PbZrO$_3$ not be antiferro…
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…
Density functional calculations are performed to study the effect of epitaxial strain on PbZrO3. We find a remarkably small energy difference between the epitaxially strained polar R3c and nonpolar Pbam structures over the full range of…
Layered ferromagnetic-piezoelectric composites show mechanical strain mediated electromagnetic coupling. Here we discuss dielectric and piezoelectric properties of ferrite-lead zirconate titanate (PZT) and lanthanum manganite-PZT samples.…
Solid solution BiFe1-xCoxO3 shows anti-ferromagnetic order and pyroelectric order, simultaneously. It has been known that BiFe1-xCoxO3 exhibits a structural phase transition between monoclinic and tetragonal phases as x increases. This…
Under a sufficiently high applied electric field, a non-polar antiferroelectric material, such as \ce{PbZrO3}, can undergo a rapid transformation to a polar ferroelectric phase. While this behavior is promising for energy storage and…
The structural and polar properties of BiFeO3 at finite temperature are investigated using an atomistic shell model fitted to first-principles calculations. Molecular Dynamics simulations show a direct transition from the low-temperature…
Although ferroelectric materials are characterised by their parallel arrangement of electric dipoles, in the right boundary conditions these dipoles can reorganize themselves into vortices, antivortices and other non-trivial topological…
Identification of novel multiferroic materials with high-ordering temperatures remains at the forefront of condensed matter physics research. In this regard, the antiferromagnetic RCrO$_3$ compounds (like GdCrO$_3$) constitute a promising…
Using first principles calculations we show that several alkali lead halides potentially present collective ferroelectric polarization. This should occur at least at the nanoscale; it could be detected macroscopically provided it is not…
Ba(Zr,Ti)O$_3$ is a lead-free relaxor ferroelectric. Using the first-principles method, the ferroelectric dipole moments for pure BaTiO$_3$ and Ba(Zr,Ti)O$_3$ supercells have been studied. All possible ion configurations of…
A previously unreported Pb-based perovskite PbMoO$_3$ is obtained by high-pressure and high-temperature synthesis. This material crystallizes in the $Pm\bar{3}m$ cubic structure at room temperature, making it distinct from typical Pb-based…
Silver niobate is a conventional perovskite oxide compound, known to exhibit a rich polymorphism. Although often classified as antiferroelectric, its low-temperature structure remains unclear. Here, first-principles calculations reveal a…
Ferroelectricity in perovskites is known to be suppressed by a moderate hydrostatic pressure. The notion that a polar instability should reappear in a higher pressure regime is well accepted theoretically but experiments have failed so far…
The question of how ferroelectric polarization is coupled to magnetism in magnetoelectric multiferroics, in which both types of order are simultaneously present, is of considerable scientific and practical interest. A recent Letter…
We performed factor-group analysis of all phonons in possible monoclinic C2/c and C2 structures of BiMnO3 and compared it with our experimental infrared and Raman spectra. We conclude that the crystal structure is centrosymmetric C2/c in…
Antiferroelectrics have potential applications in energy conversion and storage, but are scarce, particularly among oxides that otherwise display rich ferroic behaviours. Are we overlooking potential antiferroelectrics, simply because we…
Polarized Raman, IR and time-domain THz spectroscopy of orthorhombic lead zirconate single crystals yielded a comprehensive picture of temperature-dependent quasiharmonic frequencies of its low-frequency phonon modes. It is argued that…
While nature provides a plethora of perovskite materials, only a few exhibits large ferroelectricity and possibly multiferroicity. The majority of perovskite materials have the non-polar CaTiO$_3$(CTO)structure, limiting the scope of their…
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…
Compared to AgNbO3 based ceramics, the experimental investigations on the single crystalline AgNbO3, especially the ground state and ferroic domain structures, are not on the same level. Here in this work, based on successfully synthesized…