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Register a new userSuperconductivity of Light-Elements Doped H$ {}_{3} $S
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Pressurized hydrogen-rich compounds, which could be viewed as precompressed metallic hydrogen, exhibit high superconductivity, thereby providing a viable route toward the discovery of high-temperature superconductors. Of particular interest is to search for high-temperature superconductors with low stable pressure in terms of pressure-stabilized hydrides. In this work, with the aim of obtaining high-temperature superconducting compounds at low pressure, we attempt to study the doping effects for high-temperature superconductive $ mathrm{H_3S} $ with supercells up to 64 atoms using first principle electronic structure simulations. As a result of various doping, we found that Na doping for $ mathrm{H_3S} $ could lower the dynamically stable pressure by 40 GPa. The results also indicate P doping could enhance the superconductivity of $ mathrm{H_3S} $ system, which is in agreement with previous calculations. Moreover, our work proposed an approach that could reasonably estimate the superconducting critical temperature ($ T_{c} $) of a compound containing a large number of atoms, saving the computational cost significantly for large-scale elements-doping superconductivity simulations.
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We examine the effects of the low-level substitution of S atoms by C and Si atoms on the superconductivity of H$_3$S with the $Imbar{3}m$ structure at megabar pressure. The hole doping can fine-tune the Fermi energy to reach the electronic density-of-states peak maximizing the electron-phonon coupling. This can boost the critical temperature from the original 203 K to 289 K and 283 K, respectively, for H$_3$S$_{0.962}$C$_{0.038}$ at 260 GPa and H$_3$S$_{0.960}$Si$_{0.040}$ at 230 GPa. The former may provide an explanation for the recent experimental observation of room-temperature superconductivity in a highly compressed C-S-H system [Nature 586, 373-377 (2020)]. Our work opens a new avenue for substantially raising the critical temperatures of hydrogen-rich materials.
The recent reports on 203 K superconductivity in compressed hydrogen sulfide, H$_3$S, has attracted great interest in sulfur-hydrogen system under high pressure. Here, we investigated the superconductivity of P-doped and Cl-doped H$_3$S using the first-principles calculations based on the supercell method, which gives more reliable results on the superconductivity in doped systems than the calculations based on the virtual crystal approximation reported earlier. The superconducting critical temperature is increased from 189 to 212 K at 200 GPa in a cubic $Imbar{3}m$ phase by the 6.25 % P doping, whereas it is decreased to 161 K by the 6.25 % Cl doping. Although the Cl doping weakens the superconductivity, it causes the $Imbar{3}m$ phase to be stabilized in a lower pressure region than that in the non-doped H$_3$S.
In this work, we show that the same theoretical tools that successfully explain other hydrides systems under pressure seem to be at odds with the recently claimed conventional room temperature superconductivity of the carbonaceous sulfur hydride. We support our conclusions with I) the absence of a dominant low-enthalpy stoichiometry and crystal structure in the ternary phase diagram. II) Only the thermodynamics of C-doping phases appears to be marginally competing in enthalpy against H$_3$S. III) Accurate results of the transition temperature given by ab initio Migdal-Eliashberg calculations differ by more than 110 K to recently theoretical claims explaining the high-temperature superconductivity in carbonaceous-hydrogen sulfide. A novel mechanism of superconductivity or a breakdown of current theories in this system is possibly behind the disagreement.
By a systematic study of the hydrogen-doped LaFeAsO system by means of dc resistivity, dc magnetometry, and muon-spin spectroscopy we addressed the question of universality of the phase diagram of rare-earth-1111 pnictides. In many respects, the behaviour of LaFeAsO_(1-x)H_(x) resembles that of its widely studied F-doped counterpart, with H^- realizing a similar (or better) electron-doping in the LaO planes. In a x = 0.01 sample we found a long-range SDW order with T_n = 119 K, while at x = 0.05 the SDW establishes only at 38 K and, below T_c = 10 K, it coexists at a nanoscopic scale with bulk superconductivity. Unlike the abrupt M-SC transition found in the parent La-1111 compound, the presence a crossover region makes the H-doped system qualitatively similar to other Sm-, Ce-, or Nd-1111 families.
Two-dimensional (2D) transition-metal dichalcogenide (TMDs) MoTe2 has attracted much attention due to its predicted Weyl semimetal (WSM) state and a quantum spin Hall insulator in bulk and monolayer form, respectively. We find that the superconductivity in MoTe2 single crystal can be much enhanced by the partial substitution of the Te ions by the S ones. The maximum of the superconducting temperature TC of MoTe1.8S0.2 single crystal is about 1.3 K. Compared with the parent MoTe2 single crystal (TC=0.1 K), nearly 13-fold in TC is improved in MoTe1.8S0.2 one. The superconductivity has been investigated by the resistivity and magnetization measurements. MoTe2-xSx single crystals belong to weak coupling superconductors and the improvement of the superconductivity may be related to the enhanced electron-phonon coupling induced by the S-ion substitution. A dome-shape superconducting phase diagram is obtained in the S-doped MoTe2 single crystals. MoTe2-xSx materials may provide a new platform for our understanding of superconductivity phenomena and topological physics in TMDs.
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