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A new computational model for Sodium Chloride, the NaCl/{\epsilon}, is proposed. The Force Fields employed here for the description of the NaCl is based on a set of radial particle-particle pair potentials involving Lennard-Jones (LJ) and…
High pressure structures, phase diagram and superconductivity of polonium hydrides have been systematically investigated through the first-principles calculations based on the density functional theory. With the increasing pressure, several…
With the motivation of discovering high-temperature superconductors, evolutionary algorithm is employed to search for all stable compounds in the Sn-H system. In addition to the traditional SnH$_4$, new hydrides SnH$_8$, SnH$_{12}$ and…
The work discusses specifics of phase transitions for metastable states of substances. The objects of condensed media physics are primarily equilibrium states of substances with metastable phases viewed as an exception, while the…
Hydrogen-rich compounds have been extensively studied both theoretically and experimentally in the quest for novel high-temperature superconductors. Reports on sulfur-hydride attaining metallicity under pressure and exhibiting…
High-pressure electrical resistance measurements have been performed on single crystal Ba0.5Sr0.5Fe2As2 platelets to pressures of 16 GPa and temperatures down to 10 K using designer diamond anvils under quasi-hydrostatic conditions with an…
Some of (1-x)NaNbO_3-(x)ABO_3 perovskite solid solutions exhibit a dramatic diffusion of the dielectric permittivity epsilon' maximum and relaxor-type behavior when the second component concentration exceeds a threshold value x_0. The…
We report a study of the high-pressure structural behavior of ZnV2O6, Zn2V2O7, and Zn3V2O8, which has been explored by means of synchrotron powder x-ray diffraction. We found that ZnV2O6 and Zn3V2O8 remain in the ambient-pressure structure…
NaSn2P2 is a recently discovered superconducting system belonging to a particular class of materials with van der Waals structure. There is enormous interest in such compounds because of their intriguing electrical, optical, chemical,…
The spectrum of two-dimensional (2D) materials beyond graphene offers a remarkable platform to study new phenomena in condensed matter physics. Among these materials, layered hexagonal boron nitride (hBN), with its wide bandgap energy…
Determination of chemical abundances for elements produced mainly by Type I SNae and intermediate mass stars in high redshift DLAs probes the early chemical build-up on time-scales comparable with their production. Nitrogen shows a peculiar…
Recent experimental developments in hydrogen-rich materials in high pressures have put this class of materials above others in the race toward room temperature superconductivity. As it is the basis of all the materials in this class, the…
High-pressure techniques open exploration of functional materials in broad research fields. An established diamond anvil cell with a boron-doped diamond heater and transport measurement terminals has performed the high-pressure synthesis of…
Marcasite-type compounds have been proposed as promising hosts of exotic magnetic quantum states, yet experimental realizations in stoichiometric, disorder-free systems remain limited. Here, we report the high-pressure stabilization and…
This study presents a first-principles study at the level of hybrid-level density functional theory of the sodium intercalation process in a layered potassium birnessite (a layered manganese dioxide, {\delta}-MnO2). Understanding the…
The high-pressure behavior of silicon telluride (Si2Te3), a two-dimensional (2D) layered material, was investigated using synchrotron X-ray powder diffraction in a diamond anvil cell to 11.5 GPa coupled with first-principles theory. Si2Te3…
The pressure dependent phonon modes of predominant wurtzite InAs nanowires has been investigated in a diamond anvil cell under hydrostatic pressure up to 58 GPa. The TO and LO at Gamma point and other optical phonon frequencies increase…
Manganese nitrides should be with amazing properties and promised application, because manganese atom is particular for its magnetism, valence states, high electron density, etc., and N atoms in compounds form different substructures. It is…
Pentamode metamaterials are a class of acoustic metafluids that are characterized by a divergence free modified stress tensor. Such materials have an unconventional anisotropic stiffness and isotropic mass density, which allow themselves to…
Hydrogen and hydrides materials have long been considered promising materials for high-temperature superconductivity. But the extreme pressures required for the metallization of hydrogen-based superconductors limit their applications. Here,…