Related papers: Piezoelectricity in hafnia
Spin-orbit coupling effects occurring in non-centrosymmetric materials are known to be responsible for non-trivial spin configurations and a number of emergent physical phenomena. Ferroelectric materials may be especially interesting in…
Piezoelectrics interconvert mechanical energy and electric charge and are widely used in actuators and sensors. The best performing materials are ferroelectrics at a morphotropic phase boundary (MPB), where several phases can intimately…
Piezoelectrics are materials that linearly deform in response to an applied electric field. As a fundamental prerequisite, piezoelectric material must possess a non centrosymmetric crystal structure. For more than a century, this remains…
Memristive devices made of silicon compatible simple oxides are of great interest for storage and logic devices in future adaptable electronics and non-digital computing applications. A series of highly desirable properties observed in an…
It is generally accepted that oxygen vacancies play a central role in the emergence of ferroelectricity for HfO2-based materials, but the underlying mechanism still remains elusive. Herein, starting from the basic characterization circuit,…
Binary oxide ferroelectrics like doped HfO2, compatible with complementary metal-oxide-semiconductor (CMOS) platforms, have gained significant interest for energy efficient, scalable, high-performance non-volatile memory and neuromorphic…
The discovery of ferroelectric polarization in HfO2-based ultrathin films has spawned a lot of interest due to their potential applications in data storage. Recently, a new R3m rhombohedral phase was proposed to be responsible for the…
We present a comprehensive first principles study of doped hafnia in order to understand the formation of the ferroelectric orthorhombic [001] grains. Assuming that tetragonal grains are present during the early stages of growth, matching…
The origin of the functional properties of complex oxide superlattices can be resolved using time-resolved synchrotron x-ray diffraction into contributions from the component layers making up the repeating unit. The CaTiO3 layers of a…
High-k dielectric materials are important as gate oxides in microelectronics and as potential dielectrics for capacitors. In order to enable computational discovery of novel high-k dielectric materials, we propose a fitness model (energy…
Antiferroelectrics are emerging as advanced functional materials and are fertile ground for unusual electric effects. For example, they enhance the recoverable energy density in energy storage applications and give rise to large…
Unique polar properties of nanoscale hafnia-zirconia oxides (Hf$_x$Zr$_{1-x}$O$_2$) are of great interest for condensed matter physics, nanophysics and advanced applications. These properties are connected (at least partially) to the…
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…
The metastability of the polar phase in HfO2, despite its excellent compatibility with the complementary metal-oxide-semiconductor process, remains a key obstacle for its industrial applications. Traditional stabilization approaches, such…
HfO$_2$ is an important high-$\kappa$ dielectric and ferroelectric, exhibiting a complex potential energy landscape with several phases close in energy. It is, however, a strongly anharmonic solid, and thus describing its…
In this work, we have performed a comprehensive study of dielectric materials NbOX2 (X=Cl, Br, and I) within the framework of density functional theory, incorporating both conventional and hybrid functionals.Our studies focus on the…
The antipolar $Pbcn$ phase of HfO$_2$ has been suggested to play an important role in the phase transition and polarization switching mechanisms in ferroelectric hafnia. In this study, we perform a comprehensive benchmark of density…
Ferroelectric HfO$_2$ has emerged as a highly promising material for high-density nonvolatile memory and nanoscale transistor applications. However, the uncertain origin of polarization in HfO$_2$ limits our ability to fully understand and…
First-principles calculations were performed to investigate the ferroelectric properties of barium titanate and bismuth ferrite, as well as phonon dispersion of BaTiO3, using density functional theory and density functional perturbation…
Ferroelectricity in hafnia is often regarded as a breakthrough discovery in ferroelectrics, potentially able to revolutionize the whole field. Despite increasing interests, a comprehensive understanding of the many factors driving the…