相关论文: Dehydrogenation through the pressure-induced polym…

We have studied EuFe$_{2}$(As$_{0.7}$P$_{0.3}$)$_{2}$ by the measurements of x-ray diffraction, electrical resistivity, thermopower, magnetic susceptibility, magnetoresistance and specific heat. Partial substitution of As with P results in…

Polyhydrides have been shown to form novel structures at high pressure, which may be found in the interiors of giant planets. With density functional molecular dynamics simulations we studied the behavior of ammonium polyhydride compounds…

Research on high-temperature superconductors has primarily focused on hydrogen-rich compounds, however, the need for extreme pressures limits their practical applications. The X2MH6-type structure Mg2IrH6 stands out because it exhibits…

Motivated by the ambiguous experimental data for the superconducting phase in silane (SiH$_{4}$), which may originate from the platinum hydride (PtH), we provide a theoretical study of the superconducting state in the latter alloy. The…

Reaching pressures in the 100 GPa range enables the synthesis of hydrogen-rich compounds, with nontraditional H stoichiometries and H sublattices, called superhydrides. Record-breaking superconductivity temperature in some superhydrides…

The search for room temperature superconductivity has accelerated dramatically in the last few years driven largely by theoretical predictions that first indicated alloying dense hydrogen with other elements could produce conventional…

Hydrogen sulfide (H2S) is a prototype molecular system and a sister molecule of water. The phase diagram of solid H2S at high pressures remains largely unexplored arising from the challenges in dealing with the looser S-H bond and larger…

Noble metals adopt close-packed structures at ambient pressure and rarely undergo structural transformation at high pressures. Platinum (Pt), in particular, is normally considered to be unreactive and is therefore not expected to form…

Here we have used the density functional theory (DFT) with the GGA-PBE approximation to investigate the structural, mechanical, electronic, hardness, thermal, superconductivity and optoelectronic properties under pressure for monoclinic…

The 2014-2015 prediction, discovery, and confirmation of record high temperature superconductivity above 200K in H$_3$S, followed by the 2018 extension to superconductivity in the 250-280K range in lanthanum hydride, marks a new era in the…

Hydrogen-rich compounds hold promise as high-temperature superconductors under high pressures. Recent theoretical hydride structures on achieving high-pressure superconductivity are composed mainly of H2 fragments. Through a systematic…

In recent years, the resistance signature of the high temperature superconductivity above 250 K in highly compressed hydrides (more than 100 GPa) has garnered significant attention within the condensed matter physics community. This has…

High-pressure polyhydrides are leading contenders for room temperature superconductivity. The next frontier lies in stabilizing them at ambient pressure, which would allow their practical applications. In this first-principles computational…

The lighter group-V element phosphorus forms the As-type (hR2) structure under pressure, above 5 GPa, and at 10 GPa transforms to the simple cubic structure (cP1), similar to arsenic. Despite of its low packing density, the simple cubic…

Covalent and ionic polyhydrides have become the two main camps in searching for the high-temperature superconductors under pressure. They have been considered as important platforms for exploring ternary or multiple hydrides in order to…

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…

A first-principles density-functional-theory method has been used to reinvestigate the mechanical and dynamical stability of the metallic phase of AlH3 between 65-110 GPa. The electronic properties and phonon dynamics as a function of…

It has been a hot issue to search for hydrides at high pressure with high superconducting transition temperature (Tc). In this work, ternary hydrogen-rich compounds KYHn (n = 1-16) were studied and calculated using the density function…

The discovery of the high temperature superconducting state in compounds of hydrogen, carbon and sulfur with the critical temperature (Tc) of 288 K at high pressure is an important milestone towards room-temperature superconductors. Here,…

Phosphorus diffusion on a Si(100) surface was studied using scanning tunneling microscopy (STM) at temperatures of 77 and 300 K. The phosphorus source utilized was the PBr$_3$ molecule, which fully dissociates on the surface at 77 K. We…