Materials used to prepare the figures for "Influence of symmetry-resolved phonon dynamics on the temperature-dependent electric field gradients in solids"

The materials used to prepare the figures in the main text and SM, including plotting files, fitted curves, figure panels, and auxiliary figure-preparation files, for "Influence of symmetry-resolved phonon dynamics on the temperature-dependent electric field gradients in solids," https://doi.org/10.1103/xlpz-9gsw is stored in this link. Update: Figures 3 and 9 supersede the previous versions. The nuclear quadrupole-moment convention remains Q = 2.36 b throughout. The update corrects the high-temperature gradient inferred from the Adams–Catchen data [12]: their plotted least-squares line is inconsistent with the numerical exponent printed in the corresponding caption. The present e−γ measurements and the underlying PBE and HSE06 calculations are unchanged. Figure 3: Updated temperature dependence of |V33| and η at the substitutional 181Ta site in rutile TiO2. All plotted EFG values retain the consistent Q = 2.36 b convention used in the previous version. The update corrects the high-temperature gradient associated with the Adams–Catchen data. The gradient is determined from their plotted least-squares line, rather than from the inconsistent numerical exponent printed in its caption. This gives 3.6 × 10^−3 V Å−2 K−1 for Q = 2.51 b, corresponding to approximately 3.8 × 10^−3 V Å−2 K−1 for Q = 2.36 b. Figure 9: Updated comparison of the experimental EFG parameters with the B1g-restricted PBE and HSE06 LFP-DFT results. The Q = 2.36 b convention is unchanged. The dashed-dotted |V33(T)| interpolation has been revised using the corrected high-temperature gradient implied by the plotted Adams–Catchen least-squares line. Accordingly, the independently fixed linear coefficient is c = 0.0038 V Å−2 K−1. [12]: J. M. Adams and G. L. Catchen, Anomalous crystal chemistries of the 111In → 111Cd and 181Hf → 181Ta probes in rutile TiO2 studied using perturbed-angular-correlation spectroscopy, Phys. Rev. B 50, 1264 (1994). PS from Ian: Unfortunately, the corresponding figure in my M.Sc. thesis [18] contains the same incorrect high-temperature gradient. The corrected figure provided here should be used instead. [18]: I. C. J. Yap, Part 1: A particular EFG temperature dependence for 181Ta(TiO2): An electron–gamma TDPAC study, M.Sc. thesis, Georg-August Universität, Göttingen, 2024, https: //repository.cern/records/gen6a-kc321.