Related papers: Dynamic flexoelectric effect in perovskites from f…
We propose a design strategy - based on the coupling of spins, optical phonons, and strain - for systems in which magnetic (electric) phase control can be achieved by an applied electric (magnetic) field. Using first-principles…
The lattice constants of Strontium titanate perovskite has been studied using the Density functional theory formalism at the PBE and the HSE levels of theory. The study has been done in all the 3 existing phases; namely cubic, orthorhombic…
We present an ab initio approach for the calculation of phonon self-energies and their fluctuation diagnostics, which allows us to identify the electronic processes behind phonon anomalies. Application to the transition-metal-dichalcogenide…
Dabconium hybrid perovskites include a number of recently-discovered ferroelectric phases with large spontaneous polarisations. The origin of ferroelectric response has been rationalised in general terms in the context of hydrogen bonding,…
Piezoelectricity is a technologically important property of certain insulators in which mechanical strain induces an electrical polarization. However, the rate at which a piezoelectric response can be established over a macroscopic volume…
The exceptional properties of the two-dimensional material graphene make it attractive for multiple functional applications, whose large-area samples are typically polycrystalline. Here, we study the mechanical properties of graphene in…
We explore the impact of the flexoelectric effect and Vegard effect (chemical pressure) on the phase diagrams, long-range polar order and related physical properties of the spherical ferroelectric nanoparticles using…
Organic-inorganic halide perovskites present a number of challenges for first-principles atomistic materials modelling. These `plastic crystals' feature dynamic processes across multiple length-scales and time-scales, which include: (i)…
First principles calculations are used to investigate the effects of epitaxial strain on the structure of the perovskite oxide CaTiO$_3$, with particular focus on the stabilization of a ferroelectric phase related to a polar instability…
Phonon lifetime calculations from first principles usually rely on time consuming molecular dynamics calculations, or density functional perturbation theory (DFPT) where the zero temperature crystal structure is assumed to be dynamically…
We study the electrical behavior of multiferroic BiFeO$_3$ by means of first-principles calculations. We do so by constraining a specific component of the electric displacement field along a variety of structural paths, and by monitoring…
This article models experimentally observed three dimensional particle-like waves that develop in nematic liquid crystals, with negative dielectric and conductive anisotropy, when subject to an applied alternating electric field. The liquid…
The refraction properties of phononic crystals are revealed by examining the anti-plane shear waves in doubly periodic elastic composites with unit cells containing rectangular and/or elliptical inclusions. The band-structure, group…
To produce sounds, we adjust the tension of our vocal folds to shape their properties and control the pitch. This efficient mechanism offers inspiration for designing reconfigurable materials and adaptable soft robots. However,…
Naturals and synthetic perovskites are widely used functional materials thanks to their particular physical properties, such as superconductivity, ferroelectricity and photo-activity. Many of these properties are related to static or…
Vibrational dynamics governs the fundamental properties of molecular crystals, shaping their thermodynamics, mechanics, spectroscopy, and transport phenomena. However desirable, the first-principles calculation of solid-state vibrations,…
Recent series of articles (B.M. Tanygin, 2011-2012) has been aimed to study flexomagnetoelectric properties of magnetically ordered crystals by means of a magnetic point symmetry description. Besides its fundamental interest (complete…
First-principles molecular dynamics simulations have been employed to analyze the proton diffusion in cubic BaZrO3 perovskite at 1300K, and a non-linear effect of an applied isometric strain of 2% on the lattice parameter has been observed.…
Solid systems with strong correlations and interactions under light illumination have the potential for exhibiting interesting bulk photovoltaic behavior in the non-perturbative regime, which has remained largely unexplored in the past…
X-ray analysis of ferroelectric thin layers of Ba1/2Sr1/2TiO3 with different thickness reveals the presence of internal strain gradients across the film thickness and allows us to propose a functional form for the internal strain profile.…