Fidelity and variability in the interlayer electronic structure of the kagome superconductor CsV3Sb5

A reliable interlayer band structure of the kagome superconductor CsV₃Sb₅ is critical for understanding emergent phenomena like the charge density wave ordering and for classifying the topology. Here, the authors present a survey of computational techniques aimed at comparing the electronic interactions between kagome layers in CsV₃Sb₅. This study highlights the computational parameters and plotting methods that lead to differing band behaviors. Within conventional DFT, the parameters employed during structural relaxation are critical in determining the electronic structure between kagome layers. However, higher levels of computational theory contrast these results and point to the increased role of interlayer interactions.