相关论文: Rubidium Polyhydrides Under Pressure: Emergence of…
Using first-principles variable-composition evolutionary methodology, we explored the high-pressure structures of beryllium hydrides between 0 and 400 GPa. We found that BeH$_2$ remains the only stable compound in this pressure range. The…
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…
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…
First-principles crystal structure search is performed to predict novel rubidium poly-nitrogen materials at high pressure by varying the stoichiometry, i. e. relative quantities of the constituent rubidium and nitrogen atoms. Three…
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…
We proposed a new method for synthesis of metal polyhydrides via high-pressure thermal decomposition of corresponding amidoboranes in diamond anvil cells. Within this approach, we synthesized molecular semiconducting cesium ($\textit…
High pressure structures, phase diagram and superconductivity of polonium hydrides have been systematically investigated through the first-principles calculations based on the density functional theory. With the increasing pressure, several…
A class of iridium hydrides, IrH_x (x=0.5, 1-4, 6), is calculated at ab-initio level using the DFT. A number of hydrides are predicted to stabilize in the excess hydrogen environment and upon compression. The threshold pressure for…
Evolutionary structure searches are used to predict stable phases with unique stoichiometries in the hydrogen-rich region of the magnesium/hydrogen phase diagram under pressure. MgH$_4$, MgH$_{12}$ and MgH$_{16}$ are found to be…
Recent predictions of metastable high-temperature hydride superconductors give hope that superconductivity at ambient conditions is within reach. In this work, we predict RbPH$_3$ as a new compound with a superconducting critical…
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…
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…
Evolutionary algorithms (EA) coupled with Density Functional Theory (DFT) calculations have been used to predict the most stable hydrides of phosphorous (PHn, n = 1-6) at 100, 150 and 200 GPa. At these pressures phosphine is unstable with…
The pressure-induced transformation of diatomic nitrogen into non-molecular polymeric phases may produce potentially useful high-energy-density materials. We combine first-principles calculations with structure searching to predict a new…
Evolutionary structure searches are used to predict a new class of compounds in the lithium--rich region of the lithium/hydrogen phase diagram under pressure. First principles computations show that LimH, 4<m<9, are stabilized with respect…
The stability of different stoichiometric H$_n$Br ($n$=1-7) compounds under pressure are extensively studied using density functional theory calculations. Five new energetically stable stoichiometries of H$_2$Br, H$_3$Br, H$_4$Br, H$_5$Br,…
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…
We have systematically searched for the ground state structures of bismuth hydrides based on evolutionary algorithm method and particle swarm optimization algorithm method. Given only rich-hydrogen region, except for BiH$_{3}$, other…
The current search for room-temperature superconductivity is inspired by the unique properties of the electron-phonon interaction in metal superhydrides. Encouraged by the recently found highest-$T_C$ superconductor fcc-$LaH_{10}$, here we…
The only known compound of sodium and hydrogen is archetypal ionic NaH. Application of high pressure is known to promote states with higher atomic coordination, but extensive searches for polyhydrides with unusual stoichiometry remain…