相关论文: Krypton oxides under pressure

The high pressure structural and electronic evolution of bulk MoS$_2$, an important transition metal layered dichalchogenide, is currently under active investigation. Recent theoretical and experimental work predicted and verified a 2H$_c…

We investigate the properties of the excited spectra of the even-even isotopes of krypton using a Generalised Bohr Hamiltonian with three different Skyrme functionals. In particular, we investigate the evolution of the low-lying $2^{+}_{1}$…

We have developed a software package CALYPSO (Crystal structure AnaLYsis by Particle Swarm Optimization) to predict the energetically stable/metastable crystal structures of materials at given chemical compositions and external conditions…

The formation of boron carbide under high pressures and from elemental reactants has been studied and optimum parameters have been determined by varying the (P, T, reactants) conditions. To this end, stoichiometric mixtures of commercial…

The layered delafossite metal PdCrO$_2$ is a natural heterostructure of highly conductive Pd layers Kondo coupled to localized spins in the adjacent Mott insulating CrO$_2$ layers. At high temperatures $T$ it has a $T$-linear resistivity…

Organic superconductors are unique materials with a crystal structure made primarily of a complex carbon based network, an element associated directly with life, which were postulated to have a high critical temperature, $T_{C}$, even above…

The evolution and coexistence of the nuclear shapes as well as the corresponding low-lying collective states and electromagnetic transition rates are investigated along the Krypton isotopic chain within the framework of the interacting…

Based on ab initio calculations and metadynamics simulations, we predict that 2H-MoS$_2$, a layered insulator, will metallize under pressures in excess of 20-30 GPa. In the same pressure range, simulations and enthalpy optimization predict…

Using density functional theory the atomic and electronic structure of sodium are predicted to depart substantially from those expected of simple metals for $r_s <$ 2.48 ($p > 130$ GPa). Newly-predicted phases include those with low…

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…

Nitrides in many ways are fascinating since they often appear as superconductors, high energy density and hard materials. Though there exist a large variety of nitrides, noble gas nitrides are long missing in nature. Pursuit of noble gas…

The possible importance of oxide formation for the catalytic activity of transition metals in heterogenous oxidation catalysis has evoked a lively discussion over the recent years. On the more noble transition metals (like Pd, Pt or Ag) the…

Superconductors have the potential to revolutionize technology due to their ability to have zero electrical resistance. However, superconductor materials require either low temperatures or high pressures to function in a superconductive…

At very large densities and/or temperatures a quark-hadron phase transition is expected to take place. Simulations of QCD on lattice at zero baryon density indicate that the transition occurs at $T_c \sim 150-170$ MeV. The calculations…

Reaching superconductivity at ambient conditions is one of the biggest scientific dreams. The discoveries in the last few years at high pressures place hydrogen-based compounds as the best candidates for making it true. As the recent…

Changes in atomic coordination numbers at high pressures are fundamental to condensed-matter physics because they initiate the emergence of unexpected structures and phenomena. Silicon is capable of forming eight-, nine-, and…

Recent predictions of metastable high-temperature hydride superconductors give hope that superconductivity at ambient conditions is within reach. In this work, we predict RbPH$_3$ as a new compound with a superconducting critical…

In contrast to carbon, which forms long polymeric chains, all-nitrogen chains are very unstable. Here we found that nitrogen and hydrogen directly react at room temperature and pressures of about 35 GPa forming a mixture of nitrogen…

The structure of the fluid carbon phase in the pressure region of the graphite, diamond, and BC8 solid phase is investigated. We find increasing coordination numbers with an increase in density. From zero to $30$ GPa, the liquid shows a…

An overview of the behavior of materials at high pressure is presented, starting from the effects on single atoms driving electronic transitions and changes in periodic trends. A range of high-pressure-induced phenomena in the solid state…