New superconducting superhydride LaC2H8 at relatively low stabilization pressure.

Motivated by the recent experimental discovery of high-temperature carbonaceous sulfur hydride (C-S-H), we have systematically explored the superconductivity of a carbonaceous lanthanum hydride (C-La-H) ternary compound in the pressure range of 50-250 GPa. Based on first-principles calculations and strong-coupling Migdal-Eliashberg theory, we find that a hitherto unreported LaC2H8 ternary system is dynamically and thermally stable above 70 GPa in a clathrate structure with space group Fm3̄m and exhibits a superconducting critical temperature, Tc, in the range of 69-140 K.

Stability and superconductivity of Ca-intercalated bilayer blue phosphorene.

Superconductivity attracts much attention in two-dimensional (2D) compounds due to their potential application in nano-superconducting devices. Inspired by a recent experiment reporting the superconducting state in twisted bilayer graphene, here, based on the first-principles density-functional theory complemented by the Eliashberg formalism, we have verified the stability and predicted superconductivity in Ca-intercalated bilayer blue phosphorene. The electron and phonon properties and electron-phonon coupling show that AA- and AA'-stacking orders of the phosphorene bilayer are dynamically stable and exhibit conventional phonon-mediated superconductivity with superconducting transition temperatures (Tc) of 11.63 K and 11.74 K, respectively. Furthermore, we study the temperature-dependence of the superconducting energy gap (Δ(T)) and specific heat difference (ΔC(T)). According to our calculations, we found that the dimensionless parameters relative to the Δ(0) and the ΔC(Tc) differ slightly from the values predicted by the Bardeen-Cooper-Schrieffer (BCS) theory. We expect that our findings will broaden the knowledge of 2D superconducting materials and may stimulate more efforts in this field.

Nonadiabatic superconductivity in a Li-intercalated hexagonal boron nitride bilayer.

When considering a Li-intercalated hexagonal boron nitride bilayer (Li-hBN), the vertex corrections of electron-phonon interaction cannot be omitted. This is evidenced by the very high value of the ratio λωD/εF ≈ 0.46, where λ is the electron-phonon coupling constant, ωD is the Debye frequency, and εF represents the Fermi energy. Due to nonadiabatic effects, the phonon-induced superconducting state in Li-hBN is characterized by much lower values of the critical temperature (T LOVC C ∈ {19.1, 15.5, 11.8} K, for µ* ∈ {0.1, 0.14, 0.2}, respectively) than would result from calculations not taking this effect into account (T ME C∈ {31.9, 26.9, 21} K). From the technological point of view, the low value of T C limits the possible applications of Li-hBN. The calculations were carried out under the classic Migdal-Eliashberg formalism (ME) and the Eliashberg theory with lowest-order vertex corrections (LOVC). We show that the vertex corrections of higher order (λ3) lower the value of T LOVC C by a few percent.

Anomalously high value of Coulomb pseudopotential for the H5S2 superconductor.

The H5S2 and H2S compounds are the two candidates for the low-temperature phase of compressed sulfur-hydrogen system. We have shown that the value of Coulomb pseudopotential (µ*) for H5S2 ([TC]exp = 36 K and p = 112 GPa) is anomalously high. The numerical results give the limitation from below to µ* that is equal to 0.402 (µ* = 0.589), if we consider the first order vertex corrections to the electron-phonon interaction). Presented data mean that the properties of superconducting phase in the H5S2 compound can be understood within the classical framework of Eliashberg formalism only at the phenomenological level (µ* is the parameter of matching the theory to the experimental data). On the other hand, in the case of H2S it is not necessary to take high value of Coulomb pseudopotential to reproduce the experimental critical temperature relatively well (µ* = 0.15). In our opinion, H2S is mainly responsible for the observed superconductivity state in the sulfur-hydrogen system at low temperature.

Unusual sulfur isotope effect and extremely high critical temperature in H3S superconductor.

Recent experiments have set a new record for the transition temperature at which a material (hydrogen sulfide, H3S) becomes superconducting. Moreover, a pronounced isotope shift of T C in D3S is evidence of an existence of phonon-mediated pairing mechanism of superconductivity that is consistent with the well established Bardeen-Cooper-Schrieffer scenario. Herein, we reported a theoretical studies of the influence of the substitution of 32S atoms by the heavier isotopes 33S, 34S and 36S on the electronic properties, lattice dynamics and superconducting critical temperature of H3S. There are two equally fundamental results presented in this paper. The first one is an anomalous sulfur-derived superconducting isotope effect, which, if observed experimentally, will be subsequent argument that proves to the classical electron-phonon interaction. The second one is fact that critical temperature rise to extremely high value of 242 K for H336S at 155 GPa. This result brings us closer to the room temperature superconductivity.

First-principles study of superconducting hydrogen sulfide at pressure up to 500 GPa.

We investigate the possibility of achieving the room-temperature superconductivity in hydrogen sulfide (H3S) through increasing external pressure, a path previously widely used to reach metallization and superconducting state in novel hydrogen-rich materials. The electronic properties and superconductivity of H3S in the pressure range of 250-500 GPa are determined by the first-principles calculations. The metallic character of a body-centered cubic Im[Formula: see text]m structure is found over the whole studied pressure. Moreover, the absence of imaginary frequency in phonon spectrum implies that this structure is dynamically stable. Furthermore, our calculations conducted within the framework of the Eliashberg formalism indicate that H3S in the range of the extremely high pressures is a conventional strong-coupling superconductor with a high superconducting critical temperature, however, the maximum critical temperature does not exceed the value of 203 K.

Quantum conductance of silicon-doped carbon wire nanojunctions.

Unknown quantum electronic conductance across nanojunctions made of silicon-doped carbon wires between carbon leads is investigated. This is done by an appropriate generalization of the phase field matching theory for the multi-scattering processes of electronic excitations at the nanojunction and the use of the tight-binding method. Our calculations of the electronic band structures for carbon, silicon, and diatomic silicon carbide are matched with the available corresponding density functional theory results to optimize the required tight-binding parameters. Silicon and carbon atoms are treated on the same footing by characterizing each with their corresponding orbitals. Several types of nanojunctions are analyzed to sample their behavior under different atomic configurations. We calculate for each nanojunction the individual contributions to the quantum conductance for the propagating σ, Π, and σ∗electron incidents from the carbon leads. The calculated results show a number of remarkable features, which include the influence of the ordered periodic configurations of silicon-carbon pairs and the suppression of quantum conductance due to minimum substitutional disorder and artificially organized symmetry on these nanojunctions. Our results also demonstrate that the phase field matching theory is an efficient tool to treat the quantum conductance of complex molecular nanojunctions.

Pairing mechanism for the high-TC superconductivity: symmetries and thermodynamic properties.

The pairing mechanism for the high-Tc superconductors based on the electron-phonon (EPH) and electron-electron-phonon (EEPH) interactions has been presented. On the fold mean-field level, it has been proven, that the obtained s-wave model supplements the predictions based on the BCS van Hove scenario. In particular: (i) For strong EEPH coupling and T < T(C) the energy gap (Δtot) is very weak temperature dependent; up to the critical temperature Δtot extends into the anomalous normal state to the Nernst temperature. (ii) The model explains well the experimental dependence of the ratio R(1) ≡ 2Δ(tot)(0)/k(B)T(C) on doping for the reported superconductors in the terms of the few fundamental parameters. In the presented paper, the properties of the d-wave superconducting state in the two-dimensional system have been also studied. The obtained results, like for s-wave, have shown the energy gap amplitude crossover from the BCS to non-BCS behavior, as the value of the EEPH potential increases. However, for T > T(C) the energy gap amplitude extends into the anomalous normal state to the pseudogap temperature. Finally, it has been presented that the anisotropic model explains the dependence of the ratio R(1) on doping for the considered superconductors.