Related papers: First-principles study of lithium-doped carbon cla…
Clathrate hydride \emph{Fm}\={3}\emph{m}-LaH$_{10}$ has been proven as the most extraordinary superconductor with the critical temperature $T_c$ above 250 K upon compression of hundreds of GPa in recent years. A general hope is to reduce…
The pursuit of room-temperature superconductors has recently advanced with the discovery of high-temperature superconductivity in compressed hydrides, although sustaining the superconductivity of hydrides at ambient pressure remains…
Samarium hydrides, belonging to the broad class of lanthanide polyhydrides, have yet to be experimentally tested at high pressure. In this study, we use random structure searches to explore multiple possible stoichiometries and propose…
We present theoretical and experimental studies of superconductivity and low temperature structural phase boundaries in lithium. We mapped the structural phase diagram of 6Li and 7Li under hydrostatic conditions between 5 top 55GPa and…
Cobalt carbonate hydroxide (CCH) is a pseudocapacitive material with remarkably high capacitance and cycle stability. Previously, it was reported that CCH pseudocapacitive materials are orthorhombic in nature. Recent structural…
Two new carbon allotropes (H-carbon and S-carbon) are proposed, as possible candidates for the intermediate superhard phases between graphite and diamond obtained in the process of cold compressing graphite, based on the results of…
High pressure synthesis of rhenium nitride pernitride ReN$_2$ with crystal structure unusual for transition metal dinitrides and high values of hardness and bulk modulus attracted significant attention to this system. We investigate the…
The lithium-carbon binary system possesses a broad range of chemical compounds, which exhibit fascinating chemical bonding characteristics that give rise diverse and technologically important properties. While lithium carbides with various…
The recent experimental fabrication of monolayer and few-layer C60 polymers paves the way for synthesizing two-dimensional cluster-assembled materials. Compared to atoms with the SO(3) symmetry, clusters as superatoms (e.g., C60) have an…
Three new novel phases of carbon nitride (CN) bilayer, which are named as \alpha-C$_{2}$N$_{2}$, \beta-C$_{2}$N$_{2}$ and \gamma-C$_{4}$N$_{4}$, respectively, have been predicted in this paper. All of them are consisted of two CN sheets…
Diamondynes, a new class of diamond-like carbon allotropes composed of carbon with sp$^2$/sp$^3$-hybridized carbon networks, exhibit unique structural motifs that have not been previously reported in carbon materials. These architectures…
A recent article reported experimental observations of methane and CO2 clathrate formation at conditions similar to the interstellar medium (ISM), namely 10-30 K and 10-10 mbar. The authors conducted time-dependent reflection-absorption…
In this letter we present a calculation of the temperature-pressure phase diagram of Si in a range of pressures covering from -5 to 20 GPa and temperatures up to the melting point. The phase boundaries and triple points between the diamond,…
To understand the most-recent experiment on room-temperature superconductivity in carbonaceous sulfur hydride (CSH) systems under high pressure, we have performed extensive stoichiometry and structure searches of ternary CSH compounds using…
Understanding of recently reported putative close-to-room-temperature superconductivity in C-S-H compounds at 267 GPa demands reproducible synthesis protocol as well as knowledge of its structure and composition. We synthesized C-S-H…
Anharmonic guest atom oscillation has direct connection to the thermal transport and thermo- electric behavior of type-I Ba8Ga16Sn30 clathrates. This behavior can be observed through several physical properties, with for example the heat…
The high critical superconducting temperatures ($T_c$s) of metal hydride phases with clathrate-like hydrogen networks have generated great interest. Herein, we employ the Density Functional Theory-Chemical Pressure (DFT-CP) method to…
The binary polyhydrides of heavy rare earth lutetium that shares a similar valence electron configuration to lanthanum have been experimentally discovered to be superconductive. The lutetium polyhydrides were successfully synthesized at…
Carbonates are the main species that bring carbon deep into our planet through subduction. They are an important rock-forming mineral group, fundamentally distinct from silicates in Earth's crust in that carbon binds to three oxygen atoms,…
Pressure as a clean and efficient tool can bring about unexpected extraordinary physical and chemical properties of matters. The recent discoveries of superconductivity at nearly room temperature in hydrides highlight the power of pressure…