Microscopic nature of the charge-density wave in the kagome superconductor RbV3Sb5

The recently discovered vanadium-based Kagome metals AV3Sb5 (A = K, Rb, Cs) undergo a unique phase transition into charge-density wave (CDW) order which precedes both unconventional superconductivity and time-reversal symmetry breaking. Therefore the essential first step in building a full understanding of the role of CDW in establishing these unconventional phases is to unveil the symmetries and the microscopic nature of the charge-ordered phase. Here, we determine the exact structure of the 2 x 2 x 2 superlattice that develops below the charge-density wave ordering temperature (TCDW) in RbV3Sb5. We present a comprehensive set of 51V, 87Rb, and 121Sb nuclear magnetic resonance (NMR) measurements and density functional theory simulations of NMR observables to provide a unique site-selective view into the local nature of the charge-ordered phase. The combination of these experimental results with simulations provides compelling evidence that the CDW structure prevailing below 103 K in RbV3Sb5 is the so-called inverse Star of David pattern, pi-shifted along the c axis. These findings put severe constraints on the topology of these Kagome compounds and thus provide essential guidance for the development of an appropriate theoretical framework for predicting properties of exotic electronic orders arising within the CDW phase.

Automated summary

The recently discovered vanadium-based Kagome metals AV3Sb5 exhibit a unique phase transition into charge-density wave (CDW) order that occurs before unconventional superconductivity and time-reversal symmetry breaking. To understand the role of CDW in establishing these unconventional phases, it is crucial to unveil the symmetries and microscopic nature of the charge-ordered phase. In this study, the exact structure of the charge-density wave ordering temperature (TCDW) below RbV3Sb5 is determined through a comprehensive set of nuclear magnetic resonance (NMR) measurements and density functional theory simulations. The findings provide important guidance for developing a theoretical framework to predict properties of exotic electronic orders within the CDW phase.