Related papers: Novel Strontium Carbides Under Compression
Helium and rare gases (RG: Ne, Ar, Kr, Xe) are typically considered chemically inert, yet under the extreme pressures of planetary interiors they may form compounds with unexpected properties. Using crystal structure prediction and…
High-pressure can transform the structures and compositions of materials either by changing the relative strengths of bonds or by altering the oxidation states of atoms. Both effects cause unconventional compositions in novel compounds that…
In light of breakthroughs in superconductivity under high pressure, and considering that record critical temperatures (T$_c$s) across various systems have been achieved under high pressure, the primary challenge for higher Tc should no…
Ambient pressure studies on high purity single crystals of the stoichiometric 4f-electron metal CeNi2Ge2 reveal anomalous low temperature forms of the resistivity which challenge our understanding of the metallic state. Comparisons are made…
The synthesis of materials in high-pressure experiments has recently attracted increasing attention, especially since the discovery of record breaking superconducting temperatures in the sulfur-hydrogen and other hydrogen-rich systems.…
Crystal structure prediction methods and first-principles calculations have been used to explore low-energy structures of carbon monoxide (CO). Contrary to the standard wisdom, the most stable structure of CO at ambient pressure was found…
We have used density-functional-theory methods and the ab initio random structure searching (AIRSS) approach to predict stable structures and stoichiometries of mixtures of iron and oxygen at high pressures. Searching was performed for 12…
Searching for superconducting hydrides has so far largely focused on finding materials exhibiting the highest possible critical temperatures ($T_c$). This has led to a bias towards materials stabilised at very high pressures, which…
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…
Hydrogen-based compounds have attracted significant attention in recent years due to the discovery of conventional superconductivity with high critical temperature under high pressure, rekindling hopes for searching room temperature…
Ab initio molecular dynamic method within the framework of density functional theory is applied to analyze the structural and electronic properties of crystalline molecular hydrogen at temperature 100\,K. Pressure, pair correlation function…
The discovery of near-room-temperature superconductivity in compressed hydrides has sparked intensive research efforts to identify superconducting hydrides stable at low or even ambient pressures. Herein, we demonstrate a new mechanism for…
We have discovered a new compound of the composition ScPd2Al3 crystallizing in unknown structure type. Moreover, ScPd2Al3 reveals polymorphism. We have found an orthorhombic crystal structure at room temperature and a high temperature cubic…
Superstructures of cubic and hexagonal diamonds (h- and c-diamond) comprising a family of stable diamond-like $sp^3$ hybridized novel carbon allotropes are proposed, which are referred to as U$_n$-carbon where $n \geq 2$ denotes the number…
The high-pressure properties of fluorine and chlorine are not yet well understood because both are highly reactive and volatile elements, which has made conducting diamond anvil cell and x-ray diffraction experiments a challenge. Here we…
The recently discovered kagome superconductors AV3Sb5 exhibit tantalizing high-pressure phase diagrams, in which a new dome-like superconducting phase emerges under moderate pressure. However, its origin is as yet unknown. Here, we carried…
Calcium and magnesium carbonates are believed to be the host compounds for most of the oxidized carbon in the Earth's mantle. Here, using evolutionary crystal structure prediction method USPEX, we systematically explore the MgO-CO2 and…
The Zintl compound AIn2X2 (A = Ca, Sr, and X = P, As), as a theoretically predicted new non-magnetic topological insulator, requires experiments to understand their electronic structure and topological characteristics. In this paper, we…
Very recently a new hadronic structure around $3.98$ GeV was observed in BESIII experiment. From its decay modes, it is reasonable for people to assign it to the category of exotic state, say $Z^+_{cs}$, the stranged-parter of…
Very recently carbon-rich NaC6 with sodalite-like structure has been predicted to show superconducting transition temperature above 100 K at relatively low applied (compared to high-Tc hydrides) hydrostatic pressures. We have investigated…