Related papers: Insights into Chemical and Structural Order at Pla…
The recent discovery of ferroelectric nematic liquid crystalline phases marks a major breakthrough in soft matter research. An intermediate phase, often observed between the nonpolar and the ferroelectric nematic phase, shows a distinct…
The control and steering of light at nanometre length scales is crucial for the development of both fundamental science and nanophotonic technologies. Recent advancements have been achieved by exploiting various crystalline anisotropies,…
The first switchable electric polarization in metals was recently discovered in bilayer and trilayer WTe2. Strangely, despite the tininess of the ordered polarization, the ferroelectricity survives up to 350 K, rendering the mechanism of…
By studying numerically the phase-ordering kinetics of a two-dimensional ferromagnetic Ising model with quenched disorder -- either random bonds or random fields -- we show that a critical percolation structure forms in an early stage and…
Domain walls in ferroelectrics exhibit a plethora of phases and functionalities not found in the bulk. The interplay of electrostatic, chemical, topological, and distortive inhomogeneities at the walls can be so complex, however, that this…
Deterministic polarization reversal in ferroelectric and multiferroic films is critical for their exploitation in nanoelectronic devices. While ferroelectricity has been studied for nearly a century, major discrepancies in the reported…
This manuscript presents a working model linking chemical disorder and transport properties in correlated-electron perovskites with high-entropy formulations and a framework to actively design them. We demonstrate this new learning in…
Density functional theory calculations have been performed for the structural, electronic, magnetic and ferroelectric properties of a mixed-valence Fe(II)-Fe(III) formate framework [NH$_2$(CH$_3$)$_2$][Fe$^{\rm III}$Fe$^{\rm II}$(HCOO)$_6$]…
We present a first-principles study of model domain walls (DWs) in prototypic ferroelectric PbTiO3. At high temperature the DW structure is somewhat trivial, with atoms occupying high- symmetry positions. However, upon cooling the DW…
Ferroelectrics are widely used for a broad array of technological applications due to their attractive electrical and electromechanical properties. In order to obtain large functional properties, material compositions are often designed to…
Lead halide perovskites have emerged as promising materials for optoelectronic applications due to their exceptional properties. In the all-inorganic CsPbBr3 perovskites, ferroelastic domains formed during phase transitions enhance bulk…
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…
Metal-organic frameworks comprehend a wide class of hybrid organic-inorganic materials with general structure A$_m$BX$_n$, with $A$ and $X$ being organic molecules and B a metal cation. This often results in enhanced structural flexibility…
Using first-principles methods, we predict the energy landscape and ferroelectric states of double perovskites of the form AA$'$BB$'$O$_6$ in which the atoms on both the A and B sites are arranged in rock-salt order. While we are not aware…
We report on atomic ordering of B-site transition-metals and magnetic properties of epitaxial La2CrFeO6 double-perovskite films grown by pulsed-laser deposition under various conditions. The highest ordered sample exhibited a fraction of…
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…
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…
Binary ferroelectric nitrides are promising materials for information technologies and power electronics. However, polarization switching in these materials is highly unusual. From the structural perspective, polarization reversal is…
We study how the ferroelastic domain structure sets in in an epitaxial film of a material with second order proper ferroelastic transition. The domain structures considered are similar to either $a_{1}/a_{2}/a_{1}/a_{2}$ or $c/a/c/a$…
The pursuit of multiferroic magnetoelectrics, combining simultaneous ferroelectric and magnetic orders, remains a central focus in condensed matter physics. Here we report the centrosymmetric, one-dimensional (1D) antiferromagnetic WOI$_3$…