相关论文: Decomposition Products of Phosphine Under Pressure…
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…
PH3 is studied to understand the superconducting transition and responsible stoichiometry under high pressure by means of Raman, IR, and x-ray diffraction (XRD) measurements, and theoretical calculations. It is found PH3 is stable up to…
Binary hydrides formed by the pnictogens of phosphorus, arsenic and antimony are studied at high pressures using first principles methods. Stable structures are predicted and their electronic, vibrational and superconducting properties are…
Pressure-induced superconductivity and structural phase transitions in phosphorous (P) are studied by resistivity measurements under pressures up to 170 GPa and fully $ab-initio$ crystal structure and superconductivity calculations up to…
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…
Recent progress on theoretical predictions of ternary superhydrides and their subsequent experimental confirmations have introduced us with a new generation of superconductors, having the potential to realize the synthesis of the most…
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…
Milestone experimental discovery of superconductivity above 200 K in highly-compressed sulphur hydride by Drozdov (Nature 525, 73 (2015)) sparked experimental and theoretical investigations of metallic hydrides. Since then, a dozen of…
Materials with graphene-like layers attract tremendous attention due to their electronic structures and superconducting properties. In this study, we synthesized LaP2 polycrystalline and observed a superconducting transition around 30 GPa.…
Simple cubic (sc) black phosphorus (denoted BP), stable at P>10GPa, seems an ordinary metal. It has electron-phonon-driven superconductivity with Tc 5-10 K. The A17 phase, stable at atmospheric pressure, has a narrow gap, becomes…
Solid hydrogen sulfide is well known as a typical molecular crystal but its stability under pressure is still under debate. Particularly, Eremets et al. found the high pressure superconductivity with $T_{c}\approx$ 190 K in a H$_{2}$S…
Following the recent discovery of very high temperature conventional superconductivity in sulfur hydride (critical temperature Tc of 203 K, Ref1) we searched for superconductivity in other hydrides and found that a covalent hydride…
We present a comprehensive first--principles study of the structural stability and superconducting behavior of Li$_2$PdH$_2$ under high pressure. Using random structure searching and phonon calculations, we identify a pressure--induced…
Hydrogen sulfides have recently received a great deal of interest due to the record high superconducting temperatures of up to 203 K observed on strong compression of dihydrogen sulfide (H2S). A joint theoretical and experimental study is…
The method of mathematical modeling was used for the calculation of the structural, electronic, phonon, and other characteristics of various normal phases of phosphorus hydrides with stoichiometry PHk. It was shown that the di-phosphine may…
We predicted a new ternary hydride Li$_2$SiH$_6$ at high pressures. A systematic structure search in Li$_2$SiH$_6$ compound reveals novel stable phases with intriguing electronic and phonon properties. It is found that Li$_2$SiH$_6$ is…
In this work, global search for crystal structures of ternary Mg-Sc-H hydrides (Mg$_x$Sc$_y$H$_z$) under high pressure ($100 \le P \le 200$ GPa) were performed using the evolutionary algorithm and first-principles calculations. Based on…
The theoretical exploration of the phase diagrams of binary hydrides under pressure using \emph{ab initio} crystal structure prediction techniques coupled with first-principles calculations has led to the \emph{in silico} discovery of…
We investigate the superconducting ternary lithium borohydride phase diagram at pressures of 0 and 200$\,$GPa using methods for evolutionary crystal structure prediction and linear-response calculations for the electron-phonon coupling. Our…
We calculated the superconductivity properties of alkali metals under high pressure using the results of band theory and the rigid-muffin-tin theory of Gaspari and Gyorffy. Our results suggest that at high pressures Lithium, Potassium,…