Related papers: Crystal structures and high-temperature supercondu…
High-pressure metal superhydrides have attracted intense scientific interest due to their remarkable superconducting properties. While superconductivity is known to be sensitive to material composition, compositional variability is often…
X-ray diffraction indicates that the structure of the recently discovered room temperature carbonaceous sulfur hydride (C-S-H) superconductor is derived from previously established van der Waals compounds found in the H$_2$S-H$_2$ and…
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,…
In this work we explore the phase diagram of the binary Nb-S system from ambient pressures up to 250 GPa using $ab$ $initio$ evolutionary crystal structure prediction. We find several new stable compositions and phases, especially in the…
Light-element compounds hold great promise of high critical temperature superconductivity judging from the theoretical perspective. Hydrogen-rich material, benzene, is such a kind of candidate but also an organic compound. A series of…
Applying pressure around megabar is indispensable in the synthesis of high-temperature superconducting hydrides, such as SH$_3$ and LaH$_{10}$. Stabilizing the high-pressure phase of hydride around ambient condition is a severe challenge.…
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…
An overview of the crystal structures and physical properties of the recently discovered iron-platinum-arsenide superconductors, Ca10(PtnAs8)(Fe2-xPtxAs2)5 (n = 3 and 4), which have a superconducting transition temperature up to 38 K, is…
By classical and path-integral molecular dynamics simulations, we study the pressure-temperature ($P$-$T$) phase diagram of LaH$_{10}$ to clarify the impact of temperature and atomic zero-point motions. We calculate the XRD pattern and…
Recently superconductivity has been discovered at around 200~K in a hydrogen sulfide system and around 260~K in a lanthanum hydride system, both under pressures of about 200 GPa. These record-breaking transition temperatures bring within…
Organic superconductors are unique materials with a crystal structure made primarily of a complex carbon based network, an element associated directly with life, which were postulated to have a high critical temperature, $T_{C}$, even above…
Superconductivity in highly-pressurized hydrides became primary direction for the exploration of fundamental upper limit for the superconducting transition temperature, Tc, after Drozdov et al (Nature 2015, 525, 73) discovered…
Pressure-stabilized hydrides are a new rapidly growing class of high-temperature superconductors which is believed to be described within the conventional phonon-mediated mechanism of coupling. Here we report the synthesis of yttrium…
We have studied solid hydrogen up to pressures of 300 GPa and temperatures of 350 K using density functional theory methods and have found "mixed structures" that are more stable than those predicted earlier. Mixed structures consist of…
We report the discovery of structural phase transitions and superconductivity in the full Heusler compounds $X$Pd$_2$Sn ($X$ = Ti, Zr, Hf), by means of electrical transport, magnetic susceptibility, specific heat and x-ray diffraction…
Using the data on the superconducting critical temperature ($T_{C}$) for a number of metal hydrides, we found a rule that makes it possible to predict the maximum $T_{C}$ based only on the information about the electronic structure of metal…
Experimental progress finally reached the metallic solid hydrogen phase, which was predicted by Wigner and Huntington over 80 years ago. However, the different structures in the phase diagram are still been debated due to the difficulty of…
Recently, C. M. P\'epin \textit{et al.} [Science \textbf{357}, 382 (2017)] reported the formation of several new iron polyhydrides FeH$_x$ at pressures in the megabar range, and spotted FeH$_5$, which forms above 130 GPa, as a potential…
Materials with honeycomb lattice structures exhibit unique electronic properties arising from their distinctive atomic arrangements. Their weakly coupled nature facilitates modulation by external stimuli, which leads to a diverse range of…
Recently, there is a series of reports by Wang et al. on the superconductivity in K-doped p-terphenyl (KxC18H14) with the transition temperatures range from 7 to 123 Kelvin. Identifying the structural and bonding character is the key to…