Related papers: Krypton oxides under pressure
The ability to predict the nature and amounts of plutonium emissions in industrial accidents, such as in solvent fires at PUREX nuclear reprocessing facilities, is a key concern of nuclear safety agencies. In accident conditions and in the…
Sodium chloride (NaCl), or rocksalt, is well characterized at ambient pressure. Due to the large electronegativity difference between Na and Cl atoms, it has highly ionic chemical bonding, with stoichiometry 1:1 dictated by charge balance,…
We have developed a new method to measure krypton traces in xenon at unprecedented low concentrations. This is a mandatory task for many near-future low-background particle physics detectors. Our system separates krypton from xenon using…
There have existed for a long time a paradigm that TiO phases at ambient conditions are stable only if structural vacancies are available. Using an evolutionary algorithm, we perform an ab initio search of possible zero-temperature…
A series of electronic and structural transitions are predicted in molten lithium from first principles. A new phase with tetrahedral local order characteristic of $sp^3$ bonded materials and poor electrical conductivity is found at…
Using first-principles evolutionary simulations, we have systematically investigated phase stability in the Hf-O system at pressure up to 120 GPa. New compounds Hf5O2, Hf3O2, HfO and HfO3 are discovered to be thermodynamically stable at…
A novel allotrope of carbon with $P2/m$ symmetry was identified during an \emph{ab-initio} minima-hopping structural search which we call $M10$-carbon. This structure is predicted to be more stable than graphite at pressures above 14.4 GPa…
To investigate the pressure-induced structural transitions of chromium dioxide (CrO$_{2}$), phonon dispersions and total energy band structures are calculated as a function of pressure. The first structural transition has been confirmed at…
The use of pressure to obtain new materials that can be recovered under ambient conditions is a central problem in high-pressure physics. Despite decades of research, this goal has only been achieved in the laboratory for a few notable…
A class of iridium hydrides, IrH_x (x=0.5, 1-4, 6), is calculated at ab-initio level using the DFT. A number of hydrides are predicted to stabilize in the excess hydrogen environment and upon compression. The threshold pressure for…
Understanding the high-pressure behavior of C-H system is of great importance due to its key role in organic, bio-, petroleum and planetary chemistry. We have performed a systematic investigation of the pressure-composition phase diagram of…
The primary challenge in the field of high-temperature superconductivity in hydrides is to achieve a superconducting state at ambient pressure rather than the extreme pressures that have been required in experiments so far. Here, we propose…
K-Cl is a simple system displaying all four main types of bonding, as it contains (i) metallic potassium, (ii) elemental chlorine made of covalently bonded Cl2 molecules held together by van der Waals forces, and (iii) an archetypal ionic…
Computational searches for stable and metastable structures of water ice and other H:O compositions at TPa pressures have led us to predict that H$_2$O decomposes into H$_2$O$_2$ and a hydrogen-rich phase at pressures of a little over 5…
A room-temperature beam of krypton atoms in the metastable 5s[3/2]2 level is demonstrated via an optical excitation method. A Kr-discharge lamp is used to produce VUV photons at 124 nm for the first-step excitation from the ground-level 4p6…
The first-principles periodic linear combination of atomic orbitals method within the framework of density functional theory implemented in the CRYSTAL06 code has been applied to explore effect of pressure on the Compton profiles and…
The stability of different stoichiometric H$_n$Br ($n$=1-7) compounds under pressure are extensively studied using density functional theory calculations. Five new energetically stable stoichiometries of H$_2$Br, H$_3$Br, H$_4$Br, H$_5$Br,…
By applying a genetic algorithm in a cascade approach of increasing accuracy, we calculate the composition and structure of MgMOx clusters at realistic temperatures and oxygen pressures. The stable and metastable systems are identified by…
The phase diagram of oxygen is investigated for pressures from 50 to 130~GPa and temperatures up 1200 K using first principles theory. A metallic molecular structure with the $P6_3/mmc$ symmetry ($\eta^{'}$ phase) is determined to be…
Interest in high-entropy inorganic compounds originates from their ability to stabilize cations and anions in local environments that rarely occur at standard temperature and pressure. This leads to new crystalline phases in many-cation…