Related papers: Superhard and Superconducting B6C
A novel stable carbon allotrope is predicted by using first-principles calculations. This allotrope is obtained by replacing one of the two atoms in the primitive cell of diamond with a carbon tetrahedron, thus it contains five atoms in one…
First principle DFT simulations are employed to study structural and mechanical properties of orthorhombic B12-based metal carbide-borides. The simulations predict the existence of Ca- and Sr- based phases with the structure similar to that…
Noting the structural relationships between phases of carbon and boron carbide with phases of boron nitride and boron subnitride, we investigate their mutual solubilities using a combination of first principles total energies supplemented…
Structures and parameters of some high and low temperature superconductors (HTSC, LTSC) are considered basing on the alternative estimate of the O2- ion radius magnitude (0.5-0.6) A. Phase transitions into the superconducting state are…
We have investigated by means of high-pressure x-ray diffraction the structural stability of Pd2Mo3N, Ni2Mo3C0.52N0.48, Co3Mo3C0.62N0.38, and Fe3Mo3C. We have found that they remain stable in their ambient-pressure cubic phase at least up…
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.…
The low-pressure stabilization of superconducting hydrides with high critical temperatures ($T_c$s) remains a significant challenge, and experimentally verified superconducting hydrides are generally constrained to a limited number of…
The synthesis and detailed characterization of the noncentrosymmetric superconductor Re$_{6}$Hf using powder x-ray diffraction (XRD), magnetization, transport and thermodynamic measurements are reported. XRD confirms the crystal structure…
The binary polyhydrides of heavy rare earth lutetium that shares a similar valence electron configuration to lanthanum have been experimentally discovered to be superconductive. The lutetium polyhydrides were successfully synthesized at…
Density functional theory calculations have been used to identify stable layered Li-$M$-B crystal structure phases derived from a recently proposed binary metal-sandwich (MS) lithium monoboride superconductor. We show that the MS lithium…
Very recent report [1] on observation of superconductivity in Bi4O4S3 could potentially reignite the search for superconductivity in a broad range of layered sulphides. We report here synthesis of Bi4O4S3 at 5000C by vacuum encapsulation…
Rattling-induced superconductivity in the beta-pyrochlore oxide RbOs2O6 is investigated under high pressures up to 6 GPa. Resistivity measurements in a high-quality single crystal show that the superconducting transition temperature Tc…
Superconductivity was found for a rhenium boride Re3B at Tc=4.7 K and for ReB2 with Tc in the range from 4.5 to 6.3 K depending on the boron concentrations. Both compounds have the structure different from that of the simple layered…
Two possible phases of superhard material BC3 originating from the cubic diamond structure are investigated by ab initio pseudopotential density functional method using generalized gradient approximation (GGA). We calculate their elastic…
p-V-T equation of state of superhard boron suboxide B6O has been measured up to 6 GPa and 2700 K using multianvil technique and synchrotron X-ray diffraction. To fit the experimental data, the theoretical p-V-T equation of state has been…
Boron-based clathrate materials, typically with three-dimensional networks of B atoms, have tunable properties through substitution of guest atoms, but the tuning of B cages themselves has not yet been developed. By combining crystal…
For Y$_2$C$_3$ with a superconducting critical temperature (T$_c$) $\sim$18 K, zone-center imaginary optical phonon modes have been found for the high-symmetry $I$-$43d$ structure due to C dimer wobbling motion and electronic instability…
Pursuing higher-temperature superconductors under ambient pressure continues to be a prominent topic in materials discovery. Isomorphic structures like MgB2 exhibit potential for conventional BCS-type superconductivity, but their transition…
This paper presents theoretical and experimental studies on the superconductivity of Pb${_{0.64}}$Bi$_{0.36}$ alloy, which is a prototype of strongly coupled superconductors and exhibits one of the strongest coupling under ambient pressure…
Since the discovery of MgB2 with Tc=39K, various metal diborides of MB2 have been intensively studied to find possible conventional high-temperature superconductors. A possible 2D structure of the metal diboride has been shown to be in the…