Related papers: Uranium at High Pressure from First Principles
We predict a quantum phase transition in fcc Ca under hydrostatic pressure. Using density functional theory, we find at pressures below 80 kbar, the topology of the electron charge density is characterized by nearest neighbor atoms…
The effect of high pressure on structural and electronic properties of the novel superconductor \MB has been calculated using the full-potential linearized augmented-plane-wave method. Despite the layered crystal structure of \MB nearly…
Using density functional theory calculations, the ground state structure of BaFeO$_3$ (BFO) is investigated with local spin density approximation (LSDA). Cubic, tetragonal, orthorhombic, and rhombohedral types BFO are considered to…
The paper presents results of a comprehensive study from first principles into the properties of Ni, Pd, Rh, and Ir crystals under pressure. We calculated elastic constants, phonon spectra, isotherms, Hugoniots, sound velocities, relative…
Using novel metallic magnetic calorimeter detectors at the CRYRING@ESR, we recorded X-ray spectra of stored and electron cooled helium-like uranium (U$^{90+}$) with an unmatched spectral resolution of close to 90 eV. This allowed for an…
Group I/II materials exhibit unexpected structural phase transitions at high pressures, providing potential insight into the origins of elemental superconductivity. We present here a computational study of elemental barium and binary…
We investigate the Yb valence instabilities in the strongly correlated YbPd compound using resonant X-ray emission spectroscopy as a function of pressure across the charge-order (CO) transition. At a low temperature (T = 30 K) in the CO…
High pressure synthesis of rhenium nitride pernitride ReN$_2$ with crystal structure unusual for transition metal dinitrides and high values of hardness and bulk modulus attracted significant attention to this system. We investigate the…
We present a study of the structural phase transition, mechanical and thermodynamic properties of UO$_{2}$ by means of the local density approximation (LDA)$+U$ approach. A phase transition pressure of 40 GPa, which agrees well with the…
The crystallographic structure of iron under extreme conditions is a key benchmark for cutting-edge experimental and numerical methods. Moreover, it plays a crucial role in understanding planetary cores, as it significantly influences the…
Accessing metastable structural states in high-entropy alloys offers a promising route to tailor material properties, yet the use of high pressure to engineer such states remains underexplored. Here, we report the pressure-driven synthesis…
The coexistence pressure of two phases is a well-defined point at fixed temperature. In experiment, however, due to non-hydrostatic stresses and a stress-dependent potential energy barrier, different measurements yield different ranges of…
The discovery of superconductivity at 200 K in the hydrogen sulfide system at large pressures [1] was a clear demonstration that hydrogen-rich materials can be high-temperature superconductors. The recent synthesis of LaH$_{10}$ with a…
The formalism of electronic density-functional-theory, with Hubbard-U corrections (DFT+U), is employed in a computational study of the energetics of U_{1-x} Ce_x O_2 mixtures. The computational approach makes use of a procedure which…
In this work, we employed \textit{ab initio} methods combined with evolutionary algorithms for searching stable structures for fluorine in the terapascal (TPa) regime. We performed several structural searches using the USPEX code, at…
Layered $\alpha$-In$_2$Se$_3$has been studied using a concomitant in-situ synchrotron angle dispersive powder x-ray diffraction and Raman spectroscopy study in a diamond anvil cell up to 60+ GPa, at room temperature. Helium, that remains…
A metastable phase of NbN with superconducting Tc=16.4 K was reported recently by Treece and collaborators. The reported structure of the thin film sample deviates from the rocksalt (B1) NbN structure with 25% ordered vacancies on each…
In order to predict the stable and metastable phases of the bcc metals in the block of the Periodic Table defined by groups 5B to 6B and periods 4 to 6, as well as the structure dependence of their transport properties, we have performed…
\textit{Ab initio} random structure searching based on density functional theory is used to determine the ground-state structures of ice at high pressures. Including estimates of lattice zero-point energies, ice is found to adopt three…
A study of high pressure solid Te was carried out at room temperature using Raman spectroscopy and Density Functional Theory (DFT) calculations. The analysis of the P-dependence of the experi- mental phonon spectrum reveals the occurrence…