Related papers: Krypton oxides under pressure
It was predicted that solid metallic hydrogen can be obtained if solid molecular hydrogen is pressured to high pressure at low temperature about 80 years ago. Furthermore, the solid metallic hydrogen was theoretically predicted to show…
High-entropy oxide (HEO) thermodynamics transcend temperature-centric approaches, spanning a multidimensional landscape where oxygen chemical potential plays a decisive role. Here, we experimentally demonstrate how controlling the oxygen…
Metal oxides such as VO$_2$ undergo structural transitions to low-symmetry phases characterized by intricate crystalline order, accompanied by rich electronic behavior. We derive a minimal ionic Hamiltonian based on symmetry and local…
Shape transitions and shape coexistence in the $^{70-98}$Kr region are studied in a unified view with state-of-the-art beyond self-consistent mean field methods based on the Gogny D1S interaction. Beyond mean field effects are taken into…
High entropy materials are often entropy stabilized, meaning that the configurational entropy from multiple elements sharing a single lattice site stabilizes the structure. In this work, we study how high-pressure synthesis conditions can…
Constructing an accurate atomistic model for the high-pressure phases of tin (Sn) is challenging because properties of Sn are sensitive to pressures. We develop machine-learning-based deep potentials for Sn with pressures ranging from 0 to…
Oxygen solubility in solid iron is extremely low, even at high pressures and temperatures. Thus far, no Fe-O compounds between Fe and FeO endmembers have been reported experimentally. We observed chemical reactions of Fe with FeO or…
Localized atomic orbitals are the preferred basis-set choice for large-scale explicit correlated calculations, and high-quality hierarchical correlation-consistent basis sets are a prerequisite for correlated methods to deliver numerically…
The phase diagram and stability limits of diatomic solid nitrogen have been explored in a wide pressure--temperature range by several optical spectroscopic techniques. A newly characterized narrow-gap semiconducting phase $\eta$ has been…
Neutron-deficient krypton isotopes are of particular interest due to the coexistence of oblate and prolate shapes in low-lying states and the transition of ground-state from one dominate shape to another as a function of neutron number. A…
We have mapped the molecular-atomic transition in liquid hydrogen using first principles molecular dynamics. We predict that a molecular phase with short-range orientational order exists at pressures above 100 GPa. The presence of this…
Infrared spectroscopy has emerged as a premier experimental technique to probe enigmatic effects arising from strong correlations in solids. Here we report on recent advances in this area focusing on common patterns in correlated electron…
The phase transition from hadronic matter to quark matter at high density might be a strong first order phase transition in presence of a large surface tension between the two phases. While this implies a constant-pressure mixed phase for…
Experiments and computer simulations have shown that the melt-ing temperature of solid hydrogen drops with pressure above about 65 GPa, suggesting that a liquid state might exist at low temperatures. It has also been suggested that this low…
The low-pressure stabilization of superconducting hydrides with high critical temperatures ($T_c$s) remains a significant challenge, and experimentally verified superconducting hydrides are generally constrained to a limited number of…
Using methods of high performance computing, we have found indications that knotlike structures appear as stable finite energy solitons in a realistic 3+1 dimensional model. We have explicitly simulated the unknot and trefoil…
High entropy oxides (HEO)s have garnered much interest due to their available high degree of tunability. Here, we study the local structure of (MgNiCuCoZn)0.167(MnCr)0.083O, a composition based on the parent HEO (MgNiCuCoZn)0.2O.We…
The discovery of near-room-temperature superconductivity in compressed hydrides has sparked intensive research efforts to identify superconducting hydrides stable at low or even ambient pressures. Herein, we demonstrate a new mechanism for…
Climate change motivates the search for non-carbon-emitting energy generation and storage solutions. Metal hydrides show promising characteristics for this purpose. They can be further stabilized by tailoring the negative pressure of…
We report density-functional based molecular dynamics simulations, that show that, with increasing pressure, liquid carbon undergoes a gradual transformation from a liquid with local three-fold coordination to a 'diamond-like' liquid. We…