Related papers: Pressure-stabilized binary compounds of magnesium …
We demonstrate in this paper that high pressure can promote the reactions between the ionic compounds and H2 molecules and form thermodynamically stable hybrid compounds. Using crystal structure search method based on first principles…
The complex structures and electronic properties of alkali metals and their alloys provide a natural laboratory for studying the interelectronic interactions of metals under compression. A recent theoretical study (J. Phys. Chem. Lett.…
The Fe-Si-O ternary system, central to modeling the interiors of terrestrial planets, remains poorly constrained at Terapascal (TPa) pressures characteristic of super-Earth mantles. Using a combination of crystal-structure prediction and ab…
High-pressure polyhydrides are leading contenders for room temperature superconductivity. The next frontier lies in stabilizing them at ambient pressure, which would allow their practical applications. In this first-principles computational…
The symmetry of the Periodic Table makes it possible to predict certain properties of similar elements and compounds using one of them as a template. Magnesium diboride, MgB2, presents a useful template in the search for similar materials.…
Five compounds were investigated for magnetic character and superconductivity, all with non-magnetic nickel and band structures containing flat bands and steep bands. The syntheses and crystal structures, refined by powder X-ray…
The discovery of high-temperature superconductors remains a central challenge in materials science. Hydrogen-rich compounds are among the most promising candidates, as they can exhibit phonon-mediated superconductivity at elevated critical…
Although copper and bismuth do not form any compounds at ambient conditions, two intermetallics, CuBi and Cu$_{11}$Bi$_7$, were recently synthesized at high pressures. Here we report on the discovery of additional copper-bismuth phases at…
Being a lithophile element at ambient pressure, magnesium is long believed to be immiscible with iron. A recent study by Gao et al. [1] showed that pressure turns magnesium into a siderophile element and can produce unconventional Fe-Mg…
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…
Sodium chloride (NaCl), or rocksalt, is well characterized at ambient pressure. Due to the large electronegativity difference between Na and Cl atoms, it has highly ionic chemical bonding, with stoichiometry 1:1 dictated by charge balance,…
The MgB2 - based material high-pressure synthesized at 2 GPa and 800 C for 1 h from Mg and B (taken in the stoichiometry ratio of MgB2) with addition of 2-10 wt% of Ti demonstrated the critical current density (jc) higher than 100 kA/cm^2…
Following the idea that hydrogen-rich compounds might be high-T$_c$ superconductors at high pressures, and the very recent breakthrough in predicting and synthesizing hydrogen sulfide with record-high T$_c$ = 203 K, ab initio evolutionary…
The search for superconductivity in materials iso-structural and iso-valent with magnesium diboride, MgB2, has not yielded any results close enough to the 39K Tc of MgB2. Lithium magnesium nitride, LiMgN, resembles MgB2 in that they both…
The paper presents ab initio results on the structural phase stability of beryllium and magnesium crystals under high and ultrahigh pressures (multi-terapascal regime). Magnesium is shown to undergo a number of structural transformations…
Over the past decade, a combination of crystal structure prediction techniques and experimental synthetic work has thoroughly explored the phase diagrams of binary hydrides under pressure. The fruitfulness of this dual approach is…
Fe, Mg, and O are among the most abundant elements in terrestrial planets. While the behavior of the Fe-O, Mg-O, and Fe-Mg binary systems under pressure have been investigated, there are still very few studies of the Fe-Mg-O ternary system…
The family of titanium oxide superconductors exhibits many intriguing phenomena comparable to cuprates and iron pnictides/chalcogenides, and thus provides an ideal platform to contrastively study the unconventional pairing mechanism of…
Recently it was discovered that, under elevated pressures, MoB$_2$ exhibits superconductivity at a critical temperature, $T_c$, as high as 32 K. The superconductivity appears to develop following a pressure-induced structural transition…
Dense pure and doped (Mg1-xAx)B2 samples with A = Na, Ca, Cu, Ag, Zn and Al were synthesized at high pressure - high temperature in a multi anvils press (3.5-6 GPa, 900-1000C) for x up to 0.20. They were studied by x-ray diffraction,…