Related papers: Novel Strontium Carbides Under Compression
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…
Marcasite-type compounds have been proposed as promising hosts of exotic magnetic quantum states, yet experimental realizations in stoichiometric, disorder-free systems remain limited. Here, we report the high-pressure stabilization and…
Alkali halides $MX$, have been viewed as typical ionic compounds, characterized by 1:1 ratio necessary for charge balance between M$^+$ and X$^-$. It was proposed that group I elements like Cs can be oxidized further under high pressure.…
Processes involving severe plastic deformations (SPD) and phase transformations and chemical reactions (PTs/CRs) under high pressures are widespread for obtaining new nanostructured phases and their processing, mechanochemical synthesis,…
Recently, new Cr-based superconductors, A$_2$Cr$_3$As$_3$ (A = K, Rb, Cs), have gained a strong interest because of their one-dimensional crystal structures and electron correlations. Here we report the crystal structure and physical…
Solid hydrogen sulfide is well known as a typical molecular crystal but its stability under pressure is still under debate. Particularly, Eremets et al. found the high pressure superconductivity with $T_{c}\approx$ 190 K in a H$_{2}$S…
We adopt a global optimization method to predict two-dimensional (2D) nanostructures through the particle-swarm optimization (PSO) algorithm. By performing PSO simulations, we predict new stable structures of 2D boron-carbon (B-C) compounds…
As a unique kagome superconductor displaying clear signatures of strong electronic correlations, CsCr$_3$Sb$_5$ has drawn much attention. Its rich temperature-pressure phase diagram features intertwined orders including pressure-induced…
Boron carbide is a ceramic material with unique properties widely used in numerous, including armor, applications. Its mechanical properties, mechanism of compression, and limits of stability are of both scientific and practical value.…
First-principles calculations were carried out to provide a chemical basis for proposed structures associated with the recently reported room-temperature superconductivity in a carbonaceous sulfur hydride material under pressure.…
Using $\textit{ab-initio}$ crystal structure prediction we study the high-pressure phase diagram of $\textit{A}BiO_3$ bismuthates ($A$=Ba, Sr, Ca) in a pressure range up to 100$~$GPa. All compounds show a transition from the low-pressure…
A multitude of observed boron-based materials have outstanding superconducting, mechanical, and refractory properties. Yet, the structure, the composition, and the very existence of some reported metal boride (M-B) compounds have been a…
Understanding the competition between superconductivity and other ordered states (such as antiferromagnetic or charge-density-wave (CDW) state) is a central issue in condensed matter physics. The recently discovered layered kagome metal…
The make-up of the outer planets, and many of their moons, are dominated by matter from the H-C-N-O chemical space, commonly assumed to originate from mixtures of hydrogen and the planetary ices H$_2$O, CH$_4$, and NH$_3$. In their…
Sub-oxides with the anti-perovskite structure constitute a large part of the interstitial stabilized compounds with novel chemical and physical properties, especially in the systems containing rare earth elements and/or early transition…
Hydrides are considered to be one of the most promising families of compounds for achieving high temperature superconductivity. However, there are very few experimental reports of ambient-pressure hydride superconductivity, and the…
The discovery of a superconducting phase in sulfur hydride under high pressure with a critical temperature above 200 K has provided a new impetus to the search for even higher $T_c$. Theory predicted and experiment confirmed that the phase…
Recently a new family of Cr-based A2Cr3As3 (A = K, Rb, Cs) superconductors were reported, which own a rare quasi-one-dimensional (Q1D) crystal structure with infinite (Cr3As3)2- chains and exhibit intriguing superconducting characteristics…
Hydrogen-rich superhydrides are believed to be very promising high-Tc superconductors as they are expected to mimic characteristics of metallic hydrogen. Recent experiments discovered superhydrides at very high pressures, e.g. FeH5 at 130…
The superconducting state of the newly discovered superconductor K$_2$Cr$_3$As$_3$ with a quasi-one-dimensional crystal structure ($T_{\bf c}\sim$ 6 K) has been investigated by using magnetization and muon-spin relaxation or rotation…