Related papers: Novel phases in the Fe-Si-O system at terapascal p…
Measurements of temperature-dependent resistance and magnetization under hydrostatic pressures up to 2.13 GPa are reported for single-crystalline, superconducting BaBi$_3$. A temperature - pressure phase diagram is determined and the…
At ambient pressure CaFe2As2 has been found to undergo a first order phase transition from a high temperature, tetragonal phase to a low temperature orthorhombic / antiferromagnetic phase upon cooling through T ~ 170 K. With the application…
The discovery of novel quantum materials within ternary phase spaces containing antagonistic pair such as Fe with Bi, Pb, In, and Ag, presents significant challenges yet holds great potential. In this work, we investigate the stabilization…
Only several compounds bearing Ag(II) cation and other transition metal cation have been known. Herein, we predict stability and crystal structures of hypothetical ternary silver(II) fluorides with copper, nickel and cobalt in 1:1…
The search for high-temperature superconductors in hydrides under high pressure has always been a research hotspot. Hydrogen-based superconductors offer an avenue to achieve the long-sought goal of superconductivity at room temperature. We…
The strongly correlated material FeSi exhibits several unusual thermal, magnetic, and structural properties under varying pressure-temperature (P-T) conditions. It is a potential thermoelectric alloy and a materials of several geological…
Using evolutionary crystal structure prediction algorithm USPEX, we identify the compositions and crystal structures of stable compounds in the Fe-S system at pressures in the range 100-400 GPa. We find that at pressures of the Earth's…
We report systematic investigation of high pressure crystal structures and structural phase transition upto 46 GPa in CaFeAsF and 40 GPa in SrFeAsF at 40 K using powder synchrotron x-ray diffraction experiments and Rietveld analysis of the…
This paper reports formation enthalpies of phases in the Al-Mn-Pd ternary alloy system as calculated from first principles using electronic density functional theory. We consider all crystal structures as reported in the assessed phase…
Single crystals of the new ternary compound Ce2Ga12Pt were prepared by the self-flux technique. The crystal structure with the space group P4/nbm was established from single-crystal X-ray diffraction data and presents a derivative of the…
The research on hydrogen-rich ternary compounds attract tremendous attention for it paves new route to room-temperature superconductivity at lower pressures. Here, we study the crystal structures, electronic structures, and superconducting…
We report on the structural phase transitions in the S doped FeSe superconductor by powder synchrotron X ray diffraction at high pressures up to 18.5 GPa under compression and decompression modes. In order to create high quasi hydrostatic…
A combination of theoretical calculation and the experimental synthesis to explore the new ternary compound is demonstrated in the Sr-Pt-Bi system. Since Pt-Bi is considered as a new critical charge-transfer pair for superconductivity, it…
In this paper, we revisit the high-pressure behavior of BaZrO3 by a combination of first-principle calculations, Raman spectroscopy, and x-ray diffraction under high pressure. We confirm experimentally the cubic-to-tetragonal transition at…
FeSe-derived superconductors show some unique behaviors relative to iron-pnictide superconductors, which are very helpful to understand the mechanism of superconductivity in high-Tc iron-based superconductors. The low-energy electronic…
Atmospheres above lava-ocean planets (LOPs) hold clues as to the properties of their interiors, owing to the expectation that the two reservoirs are in chemical equilibrium. Here we consider `mineral' atmospheres produced in equilibrium…
Mg alloys containing long-period stacking ordered (LPSO) structures exhibit remarkably high tensile yield strength and ductility. They have been found in a variety of ternary Mg systems of the general form Mg-XL-XS, where XL and XS are…
Despite the fact that the terrestrial planets formed from the protoplanetary disk, their compositions show marked departures from that of solar nebula condensates. Metallic cores fix oxygen fugacities ($f$O$_2$s) of the planets to 5…
Earth's interior consists primarily of an insulating rocky mantle and a metallic iron-dominant core. Recent work has shown that mountain-scale structures at the core-mantle boundary may be highly enriched in FeO reported to exhibit high…
Old and novel layered structures are attracting increasing attention for their physical, electronic, and frictional properties. SiS$_2$, isoelectronic to SiO$_2$, CO$_2$ and CS$_2$, is a material whose phases known experimentally up to 6…