The structure of kagome superconductors CsV3Sb5 in the charge density wave states
Abstract
The structure of charge density wave states in AV3Sb5 (A = K, Rb, Cs) kagome superconductors remains elusive, with three possible 2a×2a×2c candidates: tri-hexagonal, star-of-David, and their mixture. In this study, we conducted a systematic first-principles investigation of the nuclear quadrupole resonance (NQR) and nuclear magnetic resonance (NMR) spectra for the 2a×2a×2c CsV3Sb5 structures. By comparing our simulations with experimental data, we have concluded that the NQR spectrum indicates the tri-hexagonal structure as the proper structure for CsV3Sb5 after its charge density wave phase transition. The NMR calculation results obtained from the tri-hexagonal structure are also consistent with the experimental data.
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