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Register a new userHigh-Temperature Conventional Superconductivity in the Boron-Carbon system: Material Trends
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Santanu Saha
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In this work we probe the possibility of high-temperature conventional superconductivity in the boron-carbon system, using ab-initio screening. A database of 320 metastable structures with fixed composition (50$%$/50$%$) is generated with the Minima-Hopping method, and characterized with electronic and vibrational descriptors. Full electron-phonon calculations on sixteen representative structures allow to identify general trends in $T_{textrm{c}}$ across and within the four families in the energy landscape, and to construct an approximate $T_{textrm{c}}$ predictor, based on transparently interpretable and easily computable electronic and vibrational descriptors. Based on these, we estimate that around 10$%$ of all metallic structures should exhibit $T_{textrm{c}}$s above 30 $K$. This work is a first step towards ab-initio design of new high-$T_{textrm{c}}$ superconductors.
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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.
It is a honor to write a contribution on this memorial for Sandro Massidda. For both of us, at different stages of our life, Sandro was first and foremost a friend. We both admired his humble, playful and profound approach to life and physics. In this contribution we describe the route which permitted to meet a long-standing challenge in solid state physics, i.e. room temperature superconductivity. In less than 20 years the Tc of conventional superconductors, which in the last century had been widely believed to be limited to 25 K, was raised from 40 K in MgB2 to 265 K in LaH10. This discovery was enabled by the development and application of computational methods for superconductors, a field in which Sandro Massidda played a major role.
We survey the landscape of binary hydrides across the entire periodic table from 10 to 500 GPa using a crystal structure prediction method. Building a critical temperature ($T_c$) model, with inputs arising from density of states calculations and Gaspari-Gyorffy theory, allows us to predict which energetically competitive candidates are most promising for high-$T_c$ superconductivity. Implementing optimisations, which lead to an order of magnitude speed-up for electron-phonon calculations, then allows us to perform an unprecedented number of high-throughput calculations of $T_c$ based on these predictions and to refine the model in an iterative manner. Converged electron-phonon calculations are performed for 121 of the best candidates from the final model. From these, we identify 36 above-100 K dynamically stable superconductors. To the best of our knowledge, superconductivity has not been previously studied in 27 of these. Of the 36, 18 exhibit superconductivity above 200 K, including structures of NaH$_6$ (248-279 K) and CaH$_6$ (216-253 K) at the relatively low pressure of 100 GPa.
Recent theoretical and experimental studies of hydrogen-rich materials at megabar pressures (i.e., >100 GPa) have led to the discovery of very high-temperature superconductivity in these materials. Lanthanum superhydride LaH$_{10}$ has been of particular focus as the first material to exhibit a superconducting critical temperature (T$_c$) near room temperature. Experiments indicate that the use of ammonia borane as the hydrogen source can increase the conductivity onset temperatures of lanthanum superhydride to as high as 290 K. Here we examine the doping effects of B and N atoms on the superconductivity of LaH$_{10}$ in its fcc (Fm-3m) clathrate structure at megabar pressures. Doping at H atomic positions strengthens the H$_{32}$ cages of the structure to give higher phonon frequencies that enhance the Debye frequency and thus the calculated T$_c$. The predicted T$_c$ can reach 288 K in LaH$_{9.985}$N$_{0.015}$ within the average high-symmetry structure at 240 GPa.
The discovery of high temperature superconductivity in the cuprates in 1986 triggered a spectacular outpouring of creative and innovative scientific inquiry. Much has been learned over the ensuing 28 years about the novel forms of quantum matter that are exhibited in this strongly correlated electron system. This progress has been made possible by improvements in sample quality, coupled with the development and refinement of advanced experimental techniques. In part, avenues of inquiry have been motivated by theoretical developments, and in part new theoretical frameworks have been conceived to account for unanticipated experimental observations. An overall qualitative understanding of the nature of the superconducting state itself has been achieved, while profound unresolved issues have come into increasingly sharp focus concerning the astonishing complexity of the phase diagram, the unprecedented prominence of various forms of collective fluctuations, and the simplicity and insensitivity to material details of the normal state at elevated temperatures. New conceptual approaches, drawing from string theory, quantum information theory, and various numerically implemented approximate approaches to problems of strong correlations are being explored as ways to come to grips with this rich tableaux of interrelated phenomena.
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