Real-space orbital tiling approach for the design of novel superconductors

Abstract

Despite substantial advances in the field, we still lack a predictive framework capable of guiding the discovery of new families of superconductors. While momentum-space approaches have advanced the microscopic understanding of superconductivity, they offer limited guidance for materials design based on atomic building blocks. Here, we propose a real-space framework which conceptualizes Cooper pairs as confined standing waves resulting from coherent tilings of atomic orbitals. We call this model the Real-space Orbital Superconducting Pathway (ROSP). Using a tight-binding toy model, we show that the energetics of electron pairing depend on the configuration and overlap of real-space orbitals, which motivates \textit{a priori} design of superconducting families from orbital tiling. We connect the ROSP model to Roald Hoffmann's isolobal analogy to classify families of superconductors based on shared orbital tilings, rather than structure or electron count. As an example, we suggest that superconductivity in La${}_3$Ni${}_2$O${}_7$ and LaNiO${}_2$, despite differing structures and electron counts, may arise from a common ROSP. We introduce a new notation to classify two-dimensional square-net ROSPs and further propose several new families of superconductors on the anti-cuprate lattice. This framework provides a new model for predicting and designing families of high-T${}_c$ superconductors from real-space orbital architecture, even without microscopic knowledge of the attractive pairing interaction.

arXiv comment17 pages, 11 figures, submitted to Journal of Physics: Condensed Matter

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