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105Pd NMR and NQR study of the cubic heavy fermion system Ce3Pd20Si6

We report 105Pd NMR and NQR measurements on a single crystal of Ce3Pd20Si6, where antiferroquadrupolar and antiferromagnetic orders develop at low temperature. From the analysis of NQR and NMR spectra, we have determined the electric eld gradient (EFG) tensors and the anisotropic Knight shift (K) components for both inequivalent Pd sites - Pd(32f) and Pd(48h). The observed EFG values are in excellent agreement with our state-of-the-art DFT calculations. The principal values of the quadrupolar coupling are (20.37 +/- 0.02) MHz and (5.45 +/- 0.02) MHz, for the Pd(32f) and Pd(48h) site, respectively, which is large compared to the Larmor frequency de ned by the gyromagnetic constant gamma = 1.94838 MHz/T for 105Pd. Therefore, the complete knowledge of K and the EFG tensors is crucial to establish the correspondence between NMR spectra and crystallographic sites, which is needed for a complete analysis of the magnetic structure, static spin susceptibility, and the spin-lattice relaxation rate data and a better understanding of the groundstate of Ce3Pd20Si6.

NMR, NQR, heavy fermion, DFT

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