Related papers: Crystal structures and high-temperature supercondu…
We perform a systematic \textit{ab initio} density functional study of the superconductivity, electronic and phononic band structures, electron-phonon coupling and elastic constants of all four possible structures of niobium nitride…
Motivated by the recent claim of hot superconductivity with critical temperatures up to 550 K in La + x hydrides (arXiv:2006.03004), we investigate the high-pressure phase diagram of possible compounds that may have formed in the…
To veryfy "hot supreconductivity" recently proposed in lanthanum hydride-based compounds, we explored thermodynamically stable and superconducting phases in the lanthanum (La)-platinum (Pt)-hydrogen (H) ternary system at 20 GPa using an…
We have investigated the pressure-induced phase transition and superconducting properties of niobium disulfide (NbS$_2$) based on the density functional theory. The structures of NbS$_2$ at pressures from 0 to 200 GPa were predicted using…
Recently YH6, compound from a group of theoretically predicted stable compressed MH6 hydrides (M/ Ca, Mg, Y, Sc) with bcc Im-3m crystal structure, was successfully experimentally realized. Superconductivity of pressurized YH6 was confirmed…
The recent discovery of H3S and LaH10 superconductors with record high superconducting transition temperatures, Tc, at high pressure, has fueled the search for room-temperature superconductivity in the compressed superhydrides. Here we…
The discovery of a record high superconducting transition temperature (Tc) of 288 K in a pressurized hydride inspires new hope to realize ambient condition superconductivity. Here, we give a perspective on the theoretical and experimental…
In the search for high-temperature superconductivity in hydrides, a plethora of multi-hydrogen superconductors have been theoretically predicted, and some have been synthesized experimentally under ultrahigh pressures of several hundred…
We report here the completion of the electronic structure of the majority of the known stoichiometric inorganic compounds, as listed in the International Crystal Structure Data-base (ICSD). We make a detailed comparison of the electronic…
Recently, electrides have received increasing attention due to their multifunctional properties as superconducting, catalytic, insulating, and electrode materials, with potential to offer other performance and possess novel physical states.…
We present a comprehensive first-principles investigation of the structural, electronic, vibrational, and superconducting properties of halogen-functionalized Mo2YX2 (Y = C, N; X = F, Cl, Br, I) MXene monolayers. Density functional theory…
Ab initio molecular dynamic method within the framework of density functional theory is applied to analyze the structural and electronic properties of crystalline molecular hydrogen at temperature 100\,K. Pressure, pair correlation function…
Recently a big number of works devoted to search for new hydrides with record high-temperature superconductivity and at the same time the successful synthesis of potential high-TC superconducting FeH5 was reported. We present a systematic…
The discoveries of high-temperature superconductivity in H3S and LaH10 have excited the search for superconductivity in compressed hydrides. In contrast to rapidly expanding theoretical studies, high-pressure experiments on hydride…
We predicted a new ternary hydride Li$_2$SiH$_6$ at high pressures. A systematic structure search in Li$_2$SiH$_6$ compound reveals novel stable phases with intriguing electronic and phonon properties. It is found that Li$_2$SiH$_6$ is…
Motivated by the ambiguous experimental data for the superconducting phase in silane (SiH$_{4}$), which may originate from the platinum hydride (PtH), we provide a theoretical study of the superconducting state in the latter alloy. The…
We report investigations of molybdenum nitride (MoN) thin films with different thickness and disorder and with superconducting transition temperature 9.89 K $\ge{T_c}\ge$ 2.78 K. Using terahertz frequency-domain spectroscopy we explore the…
Here we report the discovery of the first ternary molybdenum pnictide based superconductor K2Mo3As3. Polycrystalline samples were synthesized by the conventional solid state reaction method. X-ray diffraction analysis reveals a…
In recent years, metal hydride research has become one of the driving forces of the high-pressure community, as it is believed to hold the key to superconductivity close to ambient temperature. While numerous novel metal hydride compounds…
Exploring high-temperature superconducting (high-$T_c$) material at ambient pressure holds immense significance for physics, chemistry, and materials science. In this study, we perform a high-throughput screening of strong electron-phonon…