Strong correlation between bonding network and critical temperature in hydrogen-based superconductors

Abstract

Recent experimental discoveries show that hydrogen-rich compounds can reach room temperature superconductivity, at least at high pressures. Also that there exist metallic hydrogen-abundant systems with critical temperatures of few Kelvin, or even with no trace of superconductivity at all. By analyzing through first-principles calculations the structural and electronic properties of more than one hundred compounds predicted to be superconductors in the literature, we determine that the capacity of creating a bonding network of connected localized units is the key to enhance the critical temperature in hydrogen-based superconductors, explaining the large variety of critical temperatures of superconducting hydrogen-rich materials. We define a magnitude named as the {\it networking value}, which correlates well with the predicted critical temperature, much better than any other descriptor analyzed thus far. This magnitude can be easily calculated for any compound by analyzing isosurfaces of the electron localization function. By classifying the studied compounds according to their bonding nature, we observe that the {\it networking value} correlates with the critical temperature for all bonding types. Our analysis also highlights that systems with weakened covalent bonds are the most promising candidates for reaching high critical temperatures. The discovery of the positive correlation between superconductivity and the bonding network offers the possibility of screening easily hydrogen-based compounds and, at the same time, sets clear paths for chemically engineering better superconductors.

References in corpus (46)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Advanced capabilities for materials modelling with Quantum ESPRESSO
• Conventional superconductivity at 203 K at high pressures
• Accurate and efficient algorithm for Bader charge integration
• Superconductivity at 250 K in lanthanum hydride under high pressures
• Evidence for superconductivity above 260 K in lanthanum superhydride at megabar pressures
• Superconductive "sodalite"-like clathrate calcium hydride at high pressures
• The metallization and superconductivity of dense hydrogen sulfide
• A Perspective on Conventional High-Temperature Superconductors at High Pressure: Methods and Materials
• Anomalous high-temperature superconductivity in YH${}_6$
• Machine learning modeling of superconducting critical temperature
• Anharmonic free energies and phonon dispersions from the stochastic self-consistent harmonic approximation: application to platinum and palladium hydrides
• Quantum Crystal Structure in the 250 K Superconducting Lanthanum Hydride
• Quantum Hydrogen-Bond Symmetrization and High-Temperature Superconductivity in Hydrogen Sulfide
• First-Principles Theory of Anharmonicity and the Inverse Isotope Effect in Superconducting Palladium-Hydride Compounds
• Superconductivity to 262 kelvin via catalyzed hydrogenation of yttrium at high pressures
• Superconducting hydrides under pressure
• High temperature superconductivity in sulfur and selenium hydrides at high pressure
• On Distribution of Superconductivity in Metal Hydrides
• First-principles study of the pressure and crystal-structure dependences of the superconducting transition temperature in compressed sulfur hydrides
• Tellurium Hydrides at High Pressures: High-temperature Superconductors
• Superconductivity in sodalite-like yttrium hydride clathrates
• Dissociation products and structures of solid H2S at strong compression
• Superconductivity in metastable phases of phosphorus-hydride compounds under high pressure
• Superconducting Praseodymium Superhydrides
• Metallization of Magnesium Polyhydrides Under Pressure
• Possible Superconductivity Approaching Ice Point
• The crystal structure of cold compressed graphite
• High pressure structures of disilane and their superconducting properties
• Anharmonic effects in atomic hydrogen: superconductivity and lattice dynamical stability
• Phase Diagram and High-Temperature Superconductivity of Compressed Selenium Hydrides
• High-pressure Phase Stability and Superconductivity of Pnictogen Hydrides and Chemical Trends for Compressed Hydrides
• Superconductivity up to 243 K in yttrium hydrides under high pressure
• Predicting novel superconducting hydrides using machine learning approaches
• Superconductivity above 100 K in PH3 at high pressures
• Materials informatics based on evolutionary algorithms: Application to search for superconducting hydrogen compounds
• Iron superhydrides FeH5 and FeH6: stability, electronic properties and superconductivity
• The Search for Superconductivity in High Pressure Hydrides
• High-pressure phase diagram of hydrogen and deuterium sulfides from first principles: structural and vibrational properties including quantum and anharmonic effects
• Superconducting High Pressure Phases Composed of Hydrogen and Iodine
• Superconductivity of novel tin hydrides (Sn${}_n$H${}_m$) under pressure
• Strong Anharmonic and Quantum Effects in Pm-3n AlH3 Under High Pressure: A First-Principles Study
• Spatial Structure of the Cooper Pair
• Superconductivity and unexpected chemistry of germanium hydrides under pressure
• High-pressure structures and superconductivity of bismuth hydrides
• Decomposition of solid hydrogen bromide at high pressure

Cited by in corpus (27)

• Prediction of Ambient Pressure Conventional Superconductivity above 80K in Thermodynamically Stable Hydride Compounds
• Room Temperature Superconductivity: the Roles of Theory and Materials Design
• In-silico synthesis of lowest-pressure high-$T_{\text{c}}$ ternary superhydrides
• Tuning Chemical Precompression: Theoretical Design and Crystal Chemistry of Novel Hydrides in the Quest for Warm and Light Superconductivity at Ambient Pressures
• High-temperature superconductivity in hydrides
• Non-Fermi-Liquid Behavior of Superconducting SnH${}_4$
• Potential high-$T_c$ superconductivity in YCeH${}_x$ and LaCeH${}_x$ under pressure
• (La,Th)H${}_{10}$: the potential high-$T_c$ superconductors stabilized thermodynamically below 200 GPa
• A recipe for an effective selection of promising candidates for high-temperature superconductors among binary hydrides
• Ab initio study of metastable occupation of tetrahedral sites in palladium hydrides and its impact on superconductivity
• Assessing the feasibility of near-ambient conditions superconductivity in the Lu-N-H system
• Electron-phonon coupling and superconductivity in an alkaline earth hydride CaH${}_6$ at high pressures
• Data-driven Design of High Pressure Hydride Superconductors using DFT and Deep Learning
• Superconducting hydrides on a quantum landscape
• Novel Electronic Structure of Nitrogen-Doped Lutetium Hydrides
• Electronic Structure and Vibrational Stability of Copper-substituted Lead Apatite (LK-99)
• Quantifying the nonadiabaticity strength constant in recently discovered highly-compressed superconductors
• High Temperature Superconductivity in the Candidate Phases of Solid Hydrogen
• Absence of sizable superconductivity in hydrogen boride: A first principles study
• Prediction of High Temperature Superconductivity in C2/c-24 Solid Hydrogen
• The Impact of Ionic Anharmonicity on Superconductivity in Metal-Stuffed B-C Clathrates
• Phase diagram and superconductivity of Calcium Alanates under pressure
• Anisotropy and Isotope Effect in Superconducting Solid Hydrogen
• Superconductivity in barium hydrides via incorporation of light elements
• Illuminating the Bragg intersections as roots of Dirac nodal lines and high-order van Hove singularities
• Real-space orbital tiling approach for the design of novel superconductors
• Geometry-Based Neural-Network Prediction of Electron Localization Function Topology in Dense Hydrogen