Related papers: Argon difluoride stabilized at high pressure
Noble gases provide tracers of cosmic provenance that are accessible to a future Uranus Atmospheric Probe. Argon and krypton are expected to be well-mixed on Uranus with respect to H$_2$ and He, although condensation at the winter pole may…
Binary hydrides formed by the pnictogens of phosphorus, arsenic and antimony are studied at high pressures using first principles methods. Stable structures are predicted and their electronic, vibrational and superconducting properties are…
We identify a new family of boron-rich compounds consisting of interconnected B$_{12}$ icosahedra, and electropositive guest atoms ($X$) in interstitial sites. These structures were found through first-principles crystal structure…
The simple alkali metal Na, that crystallizes in a body-centred cubic structure at ambient pressure, exhibits a wealth of complex phases at extreme conditions as found by experimental studies. The analysis of the mechanism of stabilization…
The Mg-Si-O system is the major Earth and rocky planet-forming system. Here, through quantum variable-composition evolutionary structure explorations, we have discovered several unexpected stable binary and ternary compounds in the Mg-Si-O…
Density functional theory calculations have been used to identify stable layered Li-$M$-B crystal structure phases derived from a recently proposed binary metal-sandwich (MS) lithium monoboride superconductor. We show that the MS lithium…
First-principles crystal structure search is performed to predict novel rubidium poly-nitrogen materials at high pressure by varying the stoichiometry, i. e. relative quantities of the constituent rubidium and nitrogen atoms. Three…
The silver-fluorine phase diagram has been scrutinized as a function of external pressure using theoretical methods. Our results indicate that two novel stoichiometries containing Ag+ and Ag2+ cations (Ag3F4 and Ag2F3) are thermodynamically…
We report the synthesis of the AuGa2 intermetallic compound, using a direct reaction of the relevant elements at room temperature and at very low pressure. The pressure needed to synthesize the AuGa2 compound is below 1 GPa, that is at the…
Polynitrogen compounds have attracted great interest due to their potential applications as high energy density materials. Most recently, a rich variety of alkali polynitrogens (R_{x}N_{y}; R=Li, Na, and Cs) have been predicted to be stable…
Single crystals of LiFeAs were successfully grown by a self-flux method using the cubic anvil high-pressure and high-temperature technique. The reaction took place in a closed boron nitride crucible at a pressure of 1 GPa and a temperature…
We report high pressure structural phase transformation sequence in a layered Iron-based superconducting compound FeSe0.3Te0.7 to 31 GPa at room temperature. The ambient pressure PbO type tetragonal phase (Space Group - P4/nmm) transforms…
The polymorphism and mechanism of helium compounds is crucial for understanding the physical and chemical nature of He-bearing materials under pressures. Here, we predict two new types of He-bearing compounds, MgHe and MgnHe (n = 6, 8, 10,…
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…
Synthesis and research of the properties of boron nitride powders and BN powders with additives produced under effect of concentrated light in a flow of nitrogen in a xenon high-flux optical furnace are presented. A scanning and…
We have used density-functional-theory methods and the ab initio random structure searching (AIRSS) approach to predict stable structures and stoichiometries of mixtures of iron and oxygen at high pressures. Searching was performed for 12…
The major chemical feature of an element is the number of electrons available for forming chemical bonds. A doctrine rooted in the atomic shell model states that the atoms will maintain a complete inner shell while interacting with other…
Recent high-pressure studies found that superconductivity can be achieved under very low pressure in the parent iron arsenide compound CaFe2As2, although details of the sharpness and temperature of transitions vary between liquid medium 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,…
At high pressure, the typical behavior of elements dictated by the periodic table - including oxidation numbers, stoichiometries in compounds, and reactivity, to name but a few - is altered dramatically. As pressure is applied, the…