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The dispersal of high dielectric constant ferroelectric ceramic material Ba(0.7)Sr(0.3)TiO(3) (Tc~30 C) and Ba(0.88)Sr(0.12)TiO(3) (Tc~90 C) in an ion conducting polymer electrolyte (PEO:NH4I) is reported to result in an increase in the…
Reaching high densities is a key step towards cold-collision experiments with polyatomic molecules. We use a cryofuge to load up to 2$\times10^7$ CH$_3$F molecules into a box-like electric trap, achieving densities up to 10$^7$/cm$^3$ at…
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…
Understanding electrochemical interfaces at a microscopic level is essential for elucidating important electrochemical processes in electrocatalysis, batteries and corrosion. While \textit{ab initio} simulations have provided valuable…
We report a molecular dynamics study of ab initio quality of the ferroelectric phase transition in crystalline PbTiO3. We model anharmonicity accurately in terms of potential energy and polarization surfaces trained on density functional…
Micrometric domains of precise ferroelectric polarization have been written into a 20 nm thick epitaxial thin film of BaTiO3(001) (BTO) on a Nb doped SrTiO3 (STO) substrate using PiezoForce Microscopy (PFM). The domain dependent electronic…
In this paper, a consistent theory is developed for size-dependent piezoelectricity in dielectric solids. This theory shows that electric polarization can be generated as the result of coupling to the mean curvature tensor, unlike previous…
Nanoscale topological polar textures promise new functionalities for ferroelectric memories and logic, yet their three-dimensional structure and mesoscale organization remain experimentally inaccessible. Here we introduce depth-resolved…
Numerical simulations are a powerful tool for the development and improvement of Li-ion batteries. Modeling the mass transport of the involved electrolytic solutions requires precise determination of the corresponding electrolyte…
Upon application of a uniform strain, internal sub-lattice shifts within the unit cell of a non-centrosymmetric dielectric crystal result in the appearance of a net dipole moment: a phenomenon well known as piezoelectricity. A macroscopic…
Recently, the successful synthesis of the pentagonal form of PdTe$_{2}$ monolayer (\emph{p}-PdTe$_{2}$) was reported [Liu~\emph{et al.}, Nature Materials \textbf{23}, 1339 (2024)]. In this work, we present an extensive first-principles…
We apply a first-principles-based atomistic model to investigate the BaTi(1-x)Zr(x)O3 phase diagram, focusing on both macroscopic and local structural changes. Our approach, which combines molecular dynamics with machine learning…
The ground-state structural and electronic properties of ferroelectric BiFeO$_3$ are calculated using density functional theory within the local spin-density approximation and the LSDA+U method. The crystal structure is computed to be…
A variety of compounds, for example doped paraelectrics and polar metals, exhibit both ferroelectricity and correlated electronic phenomena such as low-density superconductivity and anomalous transport. Characterizing such properties is…
This study is concerned with modeling detrimental deformations of the binder phase within lithium-ion batteries that occur during cell assembly and usage. A two-dimensional poroviscoelastic model for the mechanical behavior of porous…
We have proposed the phenomenological description of polarization switching peculiarities in ferroelectric semiconductors with charged defects and prevailing extrinsic conductivity. Exactly we have modified Landau-Ginsburg approach shown…
In the framework of Landau--Ginzburg--Devonshire (LGD) phenomenological theory, the influence of misfit strains, surface energy, and finite-size effects on phase diagrams, polar properties, and hysteresis loops has been calculated for…
A deep understanding of defects is essential for the optimisation of materials for solar energy conversion. This is particularly true for metal oxide photo(electro)catalysts, which typically feature high concentrations of charged point…
The isotropic to ferroelectric nematic liquid transition had been theoretically studied over one hundred years ago, but its experimental studies are rare. Here we present polarizing optical microscopy studies and theoretical considerations…
The paper presents numerical simulations performed on dielectric properties of two-dimensional binary composites on eleven regular space filling tessellations. First, significant contributions of different parameters, which play an…