相关论文: A family tree for hafnia
A comparative theoretical study is presented for the rhombohedral R3 and R3m phase HfO2, of two possible forms in its heavily Zr-doped ferroelectric thin films found recently in experiments. Their structural stability and polarization under…
We use a combination of symmetry analysis and high-throughput density functional theory calculations to search for new ferroelectric materials. We use two search strategies to identify candidate materials. In the first strategy, we start…
We have studied the structural phase transition of multiferroic YMnO$_3$ from first principles. Using group-theoretical analysis and first-principles density functional calculations of the total energy and phonons, we perform a systematic…
Evidence is summarized attesting that the standard exchange field theory of ferromagnetism by Heisenberg has not been successful. It is replaced by the crystal field and a simple assumption that spin orientation is inexorably associated…
From the physical point of view multiferroics present an extremely interesting class of systems and problems. These are essentially of two kinds. One is what are the microscopic conditions, and sometimes constrains, which determine the…
The discovery of ferroelectric properties of binary oxides revitalized the interest in ferroelectrics and bridged the scaling gap between the state-of-the-art semiconductor technology and ferroelectric memories. However, before hitting the…
We investigate the phase diagrams of RMn$_2$O$_5$ via a first-principles effective-Hamiltonian method. We are able to reproduce the most important features of the complicated magnetic and ferroelectric phase transitions. The calculated…
Atomically thin 2-dimensional heterostructures are a promising, novel class of materials with groundbreaking properties. The possiblity of choosing the many constituent components and their proportions allows optimizing these materials to…
Hafnia (HfO$_2$)-based thin films have promising applications in nanoscale electronic devices due to their robust ferroelectricity and integration with silicon. However, HfO$_2$ has various stable and metastable polymorphs with quite…
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…
The dynamics of phase transitions plays a crucial r\^ole in the so-called interface between high energy particle physics and cosmology. Many of the interesting results generated during the last fifteen years or so rely on simplified…
In order to better understand the reconstructive ferroelectric-paraelectric transition of Bi2WO6, which is unusual within the Aurivillius family of compounds, we performed first principles calculations of the dielectric and dynamical…
High-strain piezoelectric materials are often ceramics with a complicated constitution. In particular, PZT is used with compositions near to a so-called morphotropic phase boundary, where not only different variants of the same phase…
Low dimensional ferroelectrics are highly desired for applications and full of exotic physics. Here a functionalized MXene Hf$_2$CF$_2$ monolayer is theoretically studied, which manifests a nonpolar to polar transition upon moderate biaxial…
We present a systematic approach to modeling the electrical and structural properties of charge-mismatched superlattices from first principles. Our strategy is based on bulk calculations of the parent compounds, which we perform as a…
We carry out a completely first-principles study of the ferroelectric phase transitions in BaTiO$_3$. Our approach takes advantage of two features of these transitions: the structural changes are small, and only low-energy distortions are…
Antiferroelectrics have potential applications in energy conversion and storage, but are scarce, particularly among oxides that otherwise display rich ferroic behaviours. Are we overlooking potential antiferroelectrics, simply because we…
We present the main properties of ferroelectricity, with emphasis given to a specific family of hydrated ferroelectric crystals, which can serve as model systems for corresponding configurations in biology like the microtubules. An…
The metastable orthorhombic phase of hafnia is generally obtained in polycrystalline films, whereas in epitaxial films, its formation has been much less investigated. We have grown Hf0.5Zr0.5O2 films by pulsed laser deposition, and the…
We study the thermodynamical properties of compressed baryonic matter with strangeness within non-relativistic energy density functional models with a particular emphasis on possible phase transitions found earlier for a simple…