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We discuss how structural disorder and amorphization affects solid-state diffusion, and consider zirconolite as a currently important case study. By performing extensive molecular dynamics simulations, we disentangle the effects of…
Monte Carlo simulations have been performed for aqueous charged colloidal suspensions as a function of charge density on the particles and salt concentration. We vary the charge density in our simulations over a range where a reentrant…
Ferroelectricity (Valasek, J. Phys. Rev. 1921, 17, 475) - a spontaneous formation of electric polarisation - is a solid state phenomenon, usually, associated with ionic compounds or complex materials. Here we show that, atypically for…
Charge transfer from a metal substrate stabilizes honeycomb borophene, whose electron deficit would otherwise spoil the hexagonal order of a $\pi$-bonded 2D atomic network. However, the coupling between the substrate and the boron overlayer…
Metal oxide thin-film transistors are fast becoming a ubiquitous technology for application in driving backplanes of organic light-emitting diode displays. Currently all commercial products rely on metal oxides processed via physical vapor…
The optoelectronic properties of amorphous conjugated polymers are sensitive to conformational disorder and spectroscopy provides the means for structural characterization of the fragments of the chain which interact with light -…
The processes of Coulomb gas ordering in 3D layered system are studied by means of Brownian dynamics approach. It is found that at different densities of the carriers the 3D lattice of charges as well as new specific structures are possible…
Fe-based metallic glasses are promising functional materials for advanced magnetism and sensor fields. Tailoring magnetic performance in amorphous materials requires a thorough knowledge of the correlation between structural disorder and…
We report high pressure structural phase transformation sequence in a layered Iron-based superconducting compound FeSe0.3Te0.7 to 31 GPa at room temperature. The ambient pressure PbO type tetragonal phase (Space Group - P4/nmm) transforms…
Two-dimensional multiferroic materials are highly sought after due to their huge potential for applications in nanoelectronic and spintronic devices. Here, we predict, based on first-principle calculations, a single phase {\it triferroic}…
We study theoretically the propagation of relatively long pulses with ionizing intensities in a hollow-core photonic crystal fiber filled with a Raman-inactive gas. Due to photoionization, previously unknown types of asymmetric self-phase…
Under external stimuli, lead halide perovskites exhibit large atomic fluctuations, impacting optical and electron transport properties that affect device performance in operational settings. However, a thorough understanding of the atomic…
We investigate -- through simulations and analytical calculations -- the consequences of uniaxial lateral compression applied to the upper layer of few-layer graphene. The simulations of compressed graphene show that strains larger than 2.8…
The effect of dimensionality on materials properties has become strikingly evident with the recent discovery of graphene. Charge ordering phenomena can be induced in one dimension by periodic distortions of a material's crystal structure,…
The kinetics of phase transition processes often governs the resulting material microstruc-ture. Using optical microscopy, we here investigate the formation and stabilization of a po-rous crystalline microstructure forming in low-salt…
Multifunctional materials can exhibit emergent behavior from the coupling of two or more different properties. For example, coupling between magnetic and ferroelectric order enables electrical control of the magnetic state, enabling for…
Designing and understanding functional electronic and magnetic properties in perovskite oxides requires controlling and tuning the underlying crystal lattice. Here we report the structure, including oxygen and cation positions, of a…
Films of all-important compound hafnia (HfO2) can be prepared in an orthorhombic ferroelectric (FE) state that is ideal for applications, e.g. in memories or negative-capacitance field-effect transistors. The origin of this FE state remains…
The coordination polyhedra around the cations are the building blocks of ionic solids. In context of amorphous InGaZn oxide (a-IGZO), even though the coordination polyhedra are irregularly arranged, it will be beneficial to identify them.…
The effect of structural constriction on molecular mobility is investigated by broadband dielectric spectroscopy (BDS) within three types of molecular arrangements: monomers, oligomers and self-assembled monolayers (SAMs). While disordered…