> Abstract: [...] First-principles searches are impeded by the computational complexity of solving the Eliashberg equations for large, complex crystal structures. Here, we adopt a simplified approach using electronic indicators previously established to be correlated with superconductivity in hydrides. This is used to study complex hydride structures, which are predicted to exhibit promisingly high critical temperatures for superconductivity. In particular, we propose three classes of hydrides inspired by the Fm3m RH_3 structures that exhibit strong hydrogen network connectivity, as defined through the electron localization function. [...] These design principles and associated model structures provide flexibility to optimize both Tc and the structural stability of complex hydrides.
ScholarlyArticle: "Designing multicomponent hydrides with potential high T_c superconductivity" (2024) https://www.pnas.org/doi/10.1073/pnas.2413096121 :
> Abstract: [...] First-principles searches are impeded by the computational complexity of solving the Eliashberg equations for large, complex crystal structures. Here, we adopt a simplified approach using electronic indicators previously established to be correlated with superconductivity in hydrides. This is used to study complex hydride structures, which are predicted to exhibit promisingly high critical temperatures for superconductivity. In particular, we propose three classes of hydrides inspired by the Fm3m RH_3 structures that exhibit strong hydrogen network connectivity, as defined through the electron localization function. [...] These design principles and associated model structures provide flexibility to optimize both Tc and the structural stability of complex hydrides.
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