Related papers: Crystal structures and high-temperature supercondu…
Recent research on compressed binary hydrides have unveiled the potential for achieving superconductivity at near-room-temperature. Nevertheless, the available decision-making procedures standing behind the selection of constituent elements…
Binary metal sulfides are potential material family for exploring high Tc superconductors under high pressure. In this work, we study the crystal structures, electronic structures and superconducting properties of the Lu-S system in the…
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 search for room-temperature superconducting materials has been at the center of modern research for decades. The recent discovery of high-temperature superconductivity, under extreme pressure in hydrogen-rich materials, is a tremendous…
Motivated by the recent report of superconductivity above 200 K in ultra-dense hydrogen sulfide, we search for high-\tc\ conventional superconductivity in the phase diagram of the binary Li-S system, using {\em ab-initio} methods for…
Molybdenum borides were studied theoretically using first-principles calculations, empirical total energy model and global optimization techniques to determine stable crystal structures. Our calculations reveal the structures of known Mo-B…
The crystallographic and magnetic properties of the cleavable 4d3 transition metal compound a-MoCl3 are reported, with a focus on the behavior above room temperature. Crystals were grown by chemical vapor transport and characterized using…
In this work we probe the possibility of high-temperature conventional superconductivity in the boron-carbon system, using ab-initio screening. A database of 320 metastable structures with fixed composition (50$\%$/50$\%$) is generated with…
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…
High-temperature high-pressure superconducting hydrides are typically characterized by cage-like hydrogenic lattices filled with electropositive metal atoms. Here, density functional theory based evolutionary crystal structure searches find…
Evolutionary searches predicted a number of ternary phases that could be synthesized at pressures of 100-300~GPa. $P6_3/mmc$ CaSH$_2$, $Pnma$ CaSH$_2$, $Cmc2_1$ CaSH$_6$, and $I\bar{4}$ CaSH$_{20}$ were composed of a Ca-S lattice along with…
Compressed hydrides are promising candidates for high-temperature superconductivity, yet achieving simultaneous structural stability and high-Tc at low pressures remains challenging. Here, we introduce a new mechanism for accomplishing this…
High-pressure hydrogen-rich compounds have long been regarded as promising room-temperature superconductor candidates; however, their practical applications are limited by their reliance on extreme compression. This study explores…
Recent discovery of high-temperature superconductivity (Tc = 190 K) in sulfur hydrides at megabar pressures breaks the traditional belief on the Tc limit of 40 K for conventional superconductors, and open up the doors in searching new…
Rare-earth hydrides can exhibit high-temperature superconductivity under high pressure. Here, we apply a crystal structure prediction method to the current record-holding $T_c$ material, LaH$_{10}$, and a candidate for even higher $T_c$,…
Recent investigations into MoB$_{2}$ have unveiled a direct connection between a pressure-induced structural transition to a P6/mmm space group structure and the emergence of superconductivity, producing critical temperatures up to 32 K at…
Recently, the superconducting transition temperature Tc = 287 K has been experimentally obtained in the material composed of carbon, sulfur, and hydrogen under the high pressure of 267 GPa. The material structure is unknown yet, where the…
The discovery of novel high-temperature superconductor materials holds transformative potential for a wide array of technological applications. However, the combinatorially vast chemical and configurational search space poses a significant…
Metal borides have been considered as potential high-temperature superconductors since the discovery of record-holding 39 K superconductivity in bulk MgB2. In this work, we identified a superconducting yet thermodynamically stable F43m…
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…