Related papers: Superconductivity and strong anharmonicity in nove…
We have studied the lattice dynamics, electron-phonon coupling, and superconducting properties of $\alpha$-MoB$_2$, as a function of applied pressure, within the framework of density functional perturbation theory using a mixed-basis…
High-pressure electrical resistivity measurements reveal that the mechanical deformation of ultra-hard WB2 during compression induces superconductivity above 50 GPa with a maximum superconducting critical temperature, Tc of 17 K at 90 GPa.…
We study the effects of pressure on the electron-phonon interaction in MgB_2 using density-functional-based methods. Our results show that the superconductivity in MgB_2 vanishes by 100 GPa, and then reappears at higher pressures. In…
Recent predictions of metastable high-temperature hydride superconductors give hope that superconductivity at ambient conditions is within reach. In this work, we predict RbPH$_3$ as a new compound with a superconducting critical…
Using the full potential linear muffin-tin orbitals (FP-LMTO) method we examine the pressure-dependence of superconductivity in the two metallic phases of Boron: bct and fcc. Linear response calculations are carried out to examine the…
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.…
Inspired by the first boron-carbon (B-C) clathrate SrB$_3$C$_3$ and the ternary borohydride KB$_2$H$_8$ [Miao et al., Phys. Rev. B 104 L100504 (2021)], we have performed first-principles density functional theory calculations of the…
We apply a general first-principles approach to derive the phase diagram of metallic Lithium at ambient pressure between 0 and 350 K, including identification of candidate phases. We use ab initio random structure searching (AIRSS) to…
The effect of high pressures to 40 GPa on the crystal structure and lattice dynamics of AlB2 was studied by synchrotron x-ray powder diffraction, Raman spectroscopy, and first-principles calculations. There are no indications for a…
Discovery of high-temperature superconductivity in hydrogen-rich compounds has fuelled the enthusiasm for finding materials with more promising superconducting properties among hydrides. However, the ultrahigh pressure needed to synthesize…
Superconductivity in novel bismuth-sulphur superconductors has attracted large research efforts, both experimental and theoretical, but a consensus on the nature of superconductivity in these materials has yet to be reached. Using density…
Single crystals of SrFe2-xPtxAs2 (0 < x < 0.36) were grown using the self flux solution method and characterized using x-ray crystallography, electrical transport, magnetic susceptibility, and specific heat measurements. The…
We report a systematic study of thickness-dependent superconductivity and carrier transport properties in exfoliated layered 2H-NbS2. Hall-effect measurements reveal 2H-NbS2 in its normal state to be a p-type metal with hole mobility of 1-3…
Group I/II materials exhibit unexpected structural phase transitions at high pressures, providing potential insight into the origins of elemental superconductivity. We present here a computational study of elemental barium and binary…
The exploration of superconductors in metastable phases by manipulating crystal structures through high-pressure techniques has attracted significant interest in materials science to achieve a high critical temperature ($T_c$). In this…
The compression of SH$_2$ and its subsequent decomposition to SH$_3$, presumably in a cubic Im$\overline{3}$m structure, has lead to the discovery of conventional superconductivity with the highest measured and confirmed $T_c$ to date, 203…
SnS and SnSe are isoelectronic materials with a common phase diagram. Recently, SnSe was found to be the most efficient intrinsic thermoelectric material in its high-temperature Cmcm phase above 800 K. Making use of first-principles…
Hydrogen-sulfide (H2S) was studied by x-ray synchrotron diffraction (XRD) and Raman spectroscopy up to 150 GPa at 180-295 K and by quantum-mechanical variable-composition evolutionary simulations. The experiments show that H2S becomes…
We perform first-principles electron-phonon calculations to evaluate the superconducting transition temperature $T_c$ for ternary superhard metals B$_2$C$_3$N and B$_4$C$_5$N$_3$. These materials are predicted to exhibit a wide distribution…
The electrical conductivity and Raman spectroscopy measurements have been performed on MoS$_2$ at high pressures up to 90 GPa and variable temperatures down to 5 K. We find that the temperature dependence of the resistance in a metallic…