相关论文: High pressure investigations on Hydrous Magnesium …

In this study, a 6 nm layer of Magnesium Silicate (Mg-Silicate) was deposited on AlGaN/GaN heterostructure by sputtering of multiple stacks of MgO and SiO$_{2}$, followed by rapid thermal annealing in a nitrogen (N$_{2}$) environment. The…

We calculate superconducting transition temperatures ($T_{\rm c}$) in sulfur hydrides H$_{2}$S and H$_{3}$S from first principles using the density functional theory for superconductors. At pressures of $\lesssim$150 GPa, the high values of…

Based on evolutionary crystal structure searches in combination with ab initio calculations, we predict an unusual structural phase of the superconducting LaH$_{10}$ that is stable from about 250 GPa to 425 GPa pressure. This new phase…

Sigma-phase Fe47Re53 compound was investigated by means of in-field DC and AC magnetization measurements. Field cooled, MFC, and zero-field cooled, MZFC, DC magnetization curves were recorded in the magnetic field, H, up to 1000 Oe. AC…

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…

Hydrogen-rich ternary hydrides are promising candidates for high-Tc superconductivity at megabar pressures, yet their chemical space is vast and largely unexplored. Combining evolutionary structure searches with first-principles…

We report a detailed experimental and theoretical study on the effect of hydrostatic pressure on the structural and magnetic aspects of the layered honeycomb antiferromagent $\alpha$-RuCl$_{3}$. Magnetic susceptibility measurements…

Following the idea that hydrogen-rich compounds might be high-T$_c$ superconductors at high pressures, and the very recent breakthrough in predicting and synthesizing hydrogen sulfide with record-high T$_c$ = 203 K, ab initio evolutionary…

We have studied the liquid - solid (L-S) phase transition of ^4He confined in nanoporous glass, which has interconnected nanopores of 2.5 nm in diameter. The L-S boundary is determined by the measurements of pressure and thermal response…

Evolutionary structure searches predict three new phases of iodine polyhydrides stable under pressure. Insulating P1-H5I, consisting of zigzag chains of HI (delta+)and H2(delta-) molecules, is stable between 30-90 GPa. Cmcm-H2I and…

Gas hydrates are systems of prime importance. In particular, hydrogen hydrates are potential materials of icy satellites and comets, and may be used for hydrogen storage. We explore the H2O-H2 system at pressures in the range 0-100 GPa with…

We have investigated the effect of hydrostatic pressure and temperature on phase stability of hydro-nitrogen solids using dispersion corrected Density Functional Theory calculations. From our total energy calculations, Ammonium Azide (AA)…

We discovered a hysteresis in a microwave-driven low-pressure argon plasma during gas pressure change across the transition region between $\alpha$ and $\gamma$ discharge modes. The hysteresis is manifested in that the critical pressure of…

We have performed a combined experimental and theoretical study of ethane and methane at high pressures up to 120 GPa at 300 K using x-ray diffraction and Raman spectroscopy and the USPEX ab-initio evolutionary structural search algorithm,…

Motivated by the recent discovery of near-room temperature superconductivity in high-pressure superhydrides, we investigate from first-principles the high-pressure superconducting phase diagram of the ternary Ca-B-H system, using ab-initio…

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…

In recent years there has been intense experimental activity to observe solid metallic hydrogen. Wigner and Huntington predicted that under extreme pressures insulating molecular hydrogen would dissociate and transition to atomic metallic…

We report here the evidences of hydrogen bond symmetrization in the simplest amino acid- carboxylic acid complex, glycinium oxalate, at moderate pressures of 8 GPa using in-situ infrared and Raman spectroscopic investigations combined with…

Hydrogen-rich hydrides attract great attention due to recent theoretical (1) and then experimental discovery of record high-temperature superconductivity in H3S (Tc = 203 K at 155 GPa (2)). Here we search for stable uranium hydrides at…

We use first principles calculations to study structural, vibrational and superconducting properties of H$_2$S at pressures $P\ge 200$ GPa. The inclusion of zero point energy leads to two different possible dissociations of H$_2$S, namely…