Related papers: Structural Phase Stability in Fluorinated Calcium …
Hafnia (HfO2) is a silicon-compatible dielectric material, yet stabilizing its desired but metastable ferroelectric phase remains challenging. Phase stability predictions by density functional theory (DFT) have provided crucial guidance,…
Sr$_2$RuO$_4$ is an unconventional superconductor with a tetragonal structure, whereas Ca$_2$RuO$_4$ is a Mott insulator with orthorhombic symmetry. The substituted Ca$_{2-x}$Sr$_x$RuO$_4$ has yielded a rich phase diagram that is just…
Structures of calcium peroxide (CaO2) are investigated in the pressure range 0-200 GPa using the ab initio random structure searching (AIRSS) method and density functional theory (DFT) calculations. At 0 GPa, there are several CaO2…
Using density functional theory (DFT) calculations, we have systematically investigated the thermodynamic properties and structural stabilities of thorium dioxide (ThO$_2$). Based on the calculated phonon dispersion curves, we calculate the…
Using density functional theory, we determine parameters of tight-binding Hamiltonians for a variety of Fabre charge transfer salts, focusing in particular on the effects of temperature and pressure. Besides relying on previously published…
We present computer simulations of the response of a flexoelectric blue phase network, either in bulk or under confinement, to an applied field. We find a transition in the bulk between the blue phase I disclination network and a parallel…
The quest towards expansion of the MAX design space has been accelerated with the recent discovery of several solid solution and ordered phases involving at least two MAX end members. Going beyond the nominal MAX compounds enables not only…
Hydrogen-rich compounds hold promise as high-temperature superconductors under high pressures. Recent theoretical hydride structures on achieving high-pressure superconductivity are composed mainly of H2 fragments. Through a systematic…
The noble-gas atom xenon can bind fluorine atoms and form several stable compounds. We study the electronic structure of the xenon fluorides (XeFn, n = 2,4,6) by calculating their ionization spectra using a Green's function method, which…
Recently, the hydrogen adsorption and diffusion on the CeO2 (111) surface have been a vividly discussed topic because of its outstanding catalytic activity and selectivity in hydrogenation reactions. However, for the strongly reduced CeO2…
Recently a big number of works devoted to search for new hydrides with record high-temperature superconductivity and at the same time the successful synthesis of potential high-TC superconducting FeH5 was reported. We present a systematic…
The use of mixed cation absorber composition was considered as an efficient strategy to mitigate the degradation effects in halide perovskite solar cells. Despite the reports about partial stabilization at elevated temperatures, unfavorable…
We present a computer simulation study of the crystalline phases of hard ellipsoids of revolution. A previous study [Phys. Rev. E, \textbf{75}, 020402 (2007)] showed that for aspect ratios $a/b\ge 3$ the previously suggested stretched-fcc…
In this article, we discuss the stability of soft quasicrystalline phases in a coupled-mode Swift-Hohenberg model for three-component systems, where the characteristic length scales are governed by the positive-definite gradient terms.…
Here we demonstrate that significant progress in this area may be achieved by introducing structural elements that form hydrogen bonds with environment. Considering several examples of hybrid framework materials with different structural…
High pressure structures, phase diagram and superconductivity of polonium hydrides have been systematically investigated through the first-principles calculations based on the density functional theory. With the increasing pressure, several…
High-entropy oxides (HEOs) are a promising class of multicomponent ceramics with tunable structural and electronic properties. In this study, we investigate the local electronic structure of rare-earth HEOs in the (Ce, Sm, Pr, La, Y)O2…
We have compared the ground-state energy of several observed or proposed " 2 \sqrt{2} x 2 \sqrt{2} oxygen (O) ordered superstructures " (from now on HS), with those of "chain superstructures" (CS) (in which the O atoms of the basal plane…
The space fractional Cahn-Hilliard phase-field model is more adequate and accurate in the description of the formation and phase change mechanism than the classical Cahn-Hilliard model. In this article, we propose a temporal second-order…
We study stability and structure of quark matters as a function of density in a framework of molecular dynamics (MD). Using appropriate effective interactions and the frictional cooling method, we search for the minimum energy of the…