Related papers: Structure Factor and Electronic Structure of Compr…
We investigate the effect of pressure on the electronic and magnetic states of CdV$_2$O$_4$ by using ab initio electronic structure calculations. The Coulomb correlation and spin-orbit coupling play important role in deciding the…
Recent high pressure work has suggested that elemental barium forms a high pressure self-hosting structure (Ba IV) involving two `types' of barium atom. Uniquely among reported elemental structures it cannot be described by a single…
A detailed high pressure investigation is carried out using x-ray diffraction, Raman spectroscopy and low temperature resistivity measurements on hexagonal ZrSe$_{2}$ having an excess of 3 at.\% Zr. Structural studies show that the sample…
We present a comprehensive first--principles study of the structural stability and superconducting behavior of Li$_2$PdH$_2$ under high pressure. Using random structure searching and phonon calculations, we identify a pressure--induced…
The hybrid perovskites are coordination frameworks with the same topology as the inorganic perovskites, but with properties driven by different chemistry, including host-framework hydrogen bonding. Like the inorganic perovskites, these…
In this work, we study the resonant tunneling (RT) of electrons and H atoms in double-barrier (DB) systems. Our numerical calculations directly verify the correspondence between the resonant tunneling energies and the energy levels of…
The equations of state at room temperature as well as the energies of crystal structures up to pressures exceeding 100 GPa are calculated for Na and K . It is shown that the allowance for generalized gradient corrections (GGA) in the…
We study the electronic structure change of yttrium trihydride $\mathrm{YH_3}$ by applying a hydrostatic pressure. At zero pressure, $\mathrm{YH_3}$ has the structure with energy favored symmetry group $P\bar{3}c1$ (165). From first…
Hydrogen compounds are peculiar as the quantum nature of the proton can crucially affect their structural and physical properties. A remarkable example are the high-pressure phases of H$_2$O, where quantum proton fluctuations favor the…
Density-functional-theory-based electronic structure calculations are made to consider the novel electronic states of Ru-pnictides RuP and RuAs where the intriguing phase transitions and superconductivity under doping of Rh have been…
Lightweight, single-use explosion containment structures provide an effective solution for neutralizing rogue explosives, combining affordability with ease of transport. This paper introduces a three-stage simulation framework that captures…
Barium zirconate BaZrO3 is one of few perovskites that is claimed to retain an average cubic structure down to 0K at ambient pressure, while being energetically very close to a tetragonal phase obtained by condensation of a soft phonon mode…
Through advanced experimental techniques on CrI$_{3}$ single crystals, we derive a previously not discussed pressure-temperature phase diagram. We find that $T_{c}$ increases to $\sim$ 66\,K with pressure up to $\sim$ 3\,GPa followed by a…
Pressure is a unique tuning parameter for probing the properties of materials and has been particularly useful for studies of electronic materials such as high-temperature cuprate superconductors. Here we report the effects of…
Despite relevance to disparate areas such as cloud microphysics and tribology, major gaps in the understanding of the structures and phase transitions of low-dimensional water ice remain. Here we report a first principles study of confined…
The structural, electronic, and elastic properties of three mixed transition metal carbonitrides TiNxC1-x, ZrNxC1-x, and HfNxC1-x (0<x<1) with the rock-salt structure were calculated at ambient and elevated up to 50 GPa hydrostatic…
Most of the studies on pressure fluctuations in wall-bounded turbulent flows aim at obtaining statistics as power spectra and scaling laws, especially at the walls. In the present study we study energetic coherent pressure structures of…
We review the theoretical behaviour of the total and one-particle structure factors at a quantum phase transition for temperature T=0. The predictions are compared with exact or numerical results for the transverse Ising model, the…
Integral equation of pure liquids, combined with a new "scaling approximation" based on a corresponding states treatment of pair correlation functions, is used to evaluate approximate structure factors for colloidal fluids constituted of…
In this work, we study the scale characteristics of the log- and outer-region motions and structures in subsonic and supersonic turbulence. To this end, a series of direct numerical simulations of the compressible turbulent channel flow at…