Related papers: First-principles investigation of Sc-III/IV under …
Elemental materials provide clean and fundamental platforms for studying superconductivity. However, the highest superconducting critical temperature (Tc) yet observed in elements has not exceeded 30 K. Discovering elemental superconductors…
Experimental studies established that calcium undergoes several counterintuitive transitions under pressure: fcc \rightarrow bcc \rightarrow simple cubic \rightarrow Ca-IV \rightarrow Ca-V, and becomes a good superconductor in the simple…
Hydrogen-sulfide (H2S) was studied by x-ray synchrotron diffraction (XRD) and Raman spectroscopy up to 150 GPa at 180-295 K and by quantum-mechanical variable-composition evolutionary simulations. The experiments show that H2S becomes…
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 transition metal carbide Sc3CoC4 consists of a quasi-one-dimensional (1D) structure with [CoC4]$_{\inft}$ polyanionic chains embedded in a scandium matrix. At ambient temperatures Sc3CoC4 displays metallic behavior. At lower…
The superconducting and structural properties of elemental strontium metal were investigated under pressures up to 60 GPa while maintaining cryogenic conditions during pressure application. Applying pressure at low temperatures reveals…
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…
This article updates version 1 by restricting consideration to only the resistive data and excluding the questioned 287.7-K datum reported for carbonaceous sulfur hydride in Snider et al., Nature $\textbf{585}$, 373 (2020). The…
Group I/II materials exhibit unexpected structural phase transitions at high pressures, providing potential insight into the origins of elemental superconductivity. We present here a computational study of elemental barium and binary…
We have determined the crystal structures and superconducting transition temperatures of La1.48Nd0.4Sr0.12CuO4 under nearly hydrostatic pressures in diamond anvil cells to 5.0 GPa and 19.0 GPa, respectively. Synchrotron x-ray powder…
The discovery of nearly room-temperature superconductivity in superhydrides has motivated further materials research for conventional superconductors. To realize the moderately high critical temperature $(T_\mathrm{c})$ in materials…
The discovery of superconductivity at 203 K in H3S brought attention back to conventional superconductors whose properties can be described by the Bardeen-Cooper-Schrieffer (BCS) and the Migdal-Eliashberg theories. These theories predict…
Superconductivity is one of most intriguing quantum phenomena, and the quest for elemental superconductors with high critical temperature (Tc) is of great scientific significance due to their relatively simple material composition and the…
Exploring the chemistry of materials at high pressures has lead to the discovery of previously unknown exotic compounds. Here, we systematically search for all thermodynamically stable Sr-C compounds under pressure (up to 100 GPa) using the…
BaFe2Se3 (Pnma, CsAg2I3-type structure), recently assumed to show superconductivity at ~ 11 K, exhibits a pressure-dependent structural transition to the CsCu2Cl3-type structure (Cmcm space group) around 60 kbar, as evidenced from…
In this paper we present a first-principles study of the high-pressure superconducting phase diagram of calcium alanates (Ca-Al-H), based on ab-initio crystal structure prediction and anisotropic Migdal-Eliashberg Theory. Calcium alanates…
Elucidating the phase diagram of solid hydrogen is a key objective in condensed matter physics. Several decades ago, it was proposed that at low temperatures and high pressures, solid hydrogen would be a metal with a high superconducting…
Very high applied pressure induces superconductivity with the transition temperature ($T_c$) exceeding 19 K in elemental yttrium, but relatively little is known about the nature of that superconductivity. From point-contact spectroscopy…
As a new type of topological materials, ZrTe5 shows many exotic properties under extreme conditions. Utilizing resistance and ac magnetic susceptibility measurements under high pressure, while the resistance anomaly near 128 K is completely…
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…