Related papers: First-Principles Modeling of Ferroelectric Oxide N…
Prediction of properties from composition is a fundamental goal of materials science and can greatly accelerate development of functional materials. It is particularly relevant for ferroelectric perovskite solid solutions where…
Ferroelectric (FE) size effects against the scaling law were reported recently in ultrathin group-IV monochalcogenides, and extrinsic effects (e.g. defects and lattice strains) were often resorted to. Via first-principles based…
Emerging ferroic materials may pave a new way to next-generation nanoelectronic and spintronic devices due to their interesting physical properties. Here, we systematically review unconventional ferroelectric systems, from Hf-based and…
After more than a hundred years of development, ferroelectric materials have demonstrated their strong potential to people, and more and more ferroelectric materials are being used in the research of ferroelectric transistors (FeFETs). As a…
Piezoelectrics have long been studied using parameterized models fit to experimental data, starting with the work of Devonshire in 1954. Much has been learned using such approaches, but they can also miss major phenomena if the materials…
Iron oxide magnetic nanoparticles (NPs) are stimuli-responsive materials at the forefront of nanomedicine. Their realistic finite temperature simulations are a formidable challenge for first-principles methods. Here, we use density…
The design of the interfacial bondings at metal-oxide interfaces yields exciting new phenomena and can be a route to sustain, and even promote, ferroelectricity at the nanoscale. We study the impact of these interfaces on the nature of the…
We study theoretically the influence of the underlying domain microstructure on the electromechanical properties of ferroelectrics. Our calculations are based on a continuum approach that incorporates the long-range elastic and…
Oxide heterostructures are a new class of materials by design, that open the possibility for engineering challenging electronic properties, in particular correlation effects beyond an effective single-particle description. This short review…
Understanding the dynamic behavior of the domain structure is critical to the design and application of super-elastic freestanding ferroelectric thin films. The phase-field simulation is currently a powerful tool for observing, exploring,…
Nanoscale ferroelectrics that can be integrated into microelectronic fabrication processes are highly desirable for low-power computing and non-volatile memory devices. However, scalable novel ferroelectric materials, such as hafnium oxide…
A first-principles approach is introduced to calculate electron field emission characteristics of nanostructures, based on the nonequilibrium Green function technique combined with the density functional theory. The method employs…
Multiferroics are materials where two or more ferroic orders coexist owing to the interplay between spin, charge, lattice and orbital degrees of freedom. The explosive expansion of multiferroics literature in recent years demon-strates the…
A model for describing structural pointlike defects in nanoscaled ferromagnetic materials is presented. Its details are explicitly developed whenever interacting with a vortex-like state comprised in a thin nanodisk. Among others, our model…
Magnetism and transport are two key functional ingredients in modern electronic devices. In oxide heterostructures, ferroelectricity can provide a new route to control these two properties via electrical operations, which is scientifically…
In the last ten years significant advances have been made in our understanding and ability to compute and predict properties of ferroelectrics and piezoelectrics using fundamental physics. Phase diagrams, electromechanical and elastic…
Flexoelectricity is characterised by the coupling of the gradient of the deformation and the electrical polarization in a dielectric material. A novel micromorphic approach is presented to accommodate the resulting higher-order gradient…
A first-principles-derived approach is developed to study the effects of uncompensated depolarizing electric fields on the properties of Pb(Zr,Ti)O$_3$ ultrathin films for different mechanical boundary conditions. A rich variety of…
Within the broad class of multiferroics (compounds showing a coexistence of magnetism and ferroelectricity), we focus on the subclass of "improper electronic ferroelectrics", i.e. correlated materials where electronic degrees of freedom…
Many materials exhibit nanoscale phase separation, when inside the host thermodynamic phase there arise nanosize embryos of another thermodynamic phase. A prominent example of this phenomenon is provided by ferroelectric materials. The…