Related papers: First-Principles Modeling of Ferroelectric Oxide N…

We develop a general and unified first-principles theory of piezoelectric and flexoelectric tensor, formulated in such a way that the tensor elements can be computed directly in the context of density-functional calculations, including…

The work is devoted to the study of the processes of formation and analysis of the parameters of a functional nanostructure -- a superconducting spin valve, which is a multilayer structure consisting of ferromagnetic cobalt nanofilms…

Ferroelectric materials are characterized by the presence of an electric dipole that can be reversed by application of an external electric field, a feature that is exploited in ferroelectric memories. All ferroelectrics are piezoelectric,…

We have investigated the electronic structure of nano-sized iron oxide by scanning tunnelling microscopy (STM) and spectroscopy (STS) as well as by photoelectron spectroscopy. Nano particles were produced by thermal treatment of Ferritin…

In this article, we motivate the detailed comparison of the physical properties of individual configurations of a ferroelectric solid solution as a means toward developing first principles models for these systems. We compare energies,…

The International Roadmap for Ferroelectric Memories requires three-dimensional integration of high-dielectric materials onto metal interconnects or bottom electrodes by 2010. We report the first integration of high-dielectric oxide films…

If metal surfaces are exposed to sufficiently oxygen-rich environments, oxides start to form. Important steps in this process are the dissociative adsorption of oxygen at the surface, the incorporation of O atoms into the surface, the…

Theoretical foundations of the problem of quantum spin tunneling in magnetic nanostructures are presented. Several model problems are considered in detail, including recent new results on tunneling in antiferromagnetic nanoparticles and…

Since electronic and magnetic properties of many transition-metal oxides can be efficiently controlled by external factors such as the temperature, pressure, electric or magnetic field, they are regarded as promising materials for various…

The finite screening length by real metallic electrodes, albeit very small (<1A), results in finite depolarizing field that tends to split the film into domains. In very thin ferroelectric films the domain structure reduces to sinusoidal…

Ferroelectricity has recently been demonstrated in germanium-based inorganic halide perovskites. We use atomistic first-principles-based simulations to study ultra-thin CsGeBr$_3$ films with thicknesses of 4-18 nm and develop a theory for…

Motivated by the observed thickness-scaling of the coercive field in ferroelectric films over five decades, we develop a statistical approach towards understanding the conceptual underpinnings of this behavior. Here the scaling exponent is…

The influence of the pore network geometry and interparticle long-distance electric coupling on the ferroelectric phase transition in small particles embedded into mesoporous matrices is considered. It was shown that the temperature of the…

Optically active spin defects in solids are promising platforms for quantum technologies. Here, we present a first-principles framework to investigate intersystem crossing processes, which represent crucial steps in the optical…

Composite materials comprised of ferroelectric nanoparticles in a dielectric matrix are being actively investigated for a variety of functional properties attractive for a wide range of novel electronic and energy harvesting devices.…

Recent theoretical and experimental progress on the study of ferrotoroidic materials is reviewed. The basic field equations are first described and then the expressions for magnetic toroidal moment and toroidization are derived. Relevant…

Flexoelectricity refers to a linear coupling between the electric polarization and the strain gradient, such as bending or asymmetric compression. This effect is enhanced in nano-scale structures, where grain boundaries or dislocation cores…

Recently large Rashba-like spin splitting has been observed in certain bulk ferroelectrics. In contrast with the relativistic Rashba effect, the chiral spin texture and large spin-splitting of the electronic bands depend strongly on the…

The electronic functionality of thin films is governed by their interfaces. This is very important for the ferroelectric (FE) state which depends on thin-film clamping and interfacial charge transfer. Here we show that in a heterostructure…

Proximity ferroelectricity is a novel paradigm for inducing ferroelectricity in a non-ferroelectric polar material such as AlN or ZnO that are typically unswitchable with an external field below their dielectric breakdown field. When placed…