Data Repository for the paper: "The nature of the phase transition in VO2 B-phase and a quantum entanglement perspective"

Data Repository for the paper: "The nature of the phase transition in VO2 B-phase and a quantum entanglement perspective"by the authors:Banabir Pal, Amar Srivastava, Abhinav Kumar, Sumanta Mukherjee, Indranil Sarkar, Suman Mandal, Mihaela Gorgoi, Paola Di Pietro, Stefano Lupi, W. Drube, E. Arenholz, J. Chakhalian, A. Perucchi, Stuart S. P. Parkin, T. Venkatesan, S. Biermann, Jan M. Tomczak, D. D. Sarma This repository contains all data needed to recreate the figures shown in the paper. Plotting scripts are not provided but are available from the authors upon reasonable request. Experimental data Experimental data for the Figures Figure 1a: Temperature dependence of the resistivity for the VO2 B-phase and and rutile/monoclinic phase Figure 2a: Hard X-ray photoemission valence-band spectra of B-VO2 at 300 K (high temperature) and 175 K (low temperature) Figure 2b: Hard X-ray photoemission valence-band spectra of rutile VO2 at 365 K and monoclinic-VO2 at 300 K Figure 2c: V2p core level hard X-ray photoemission spectra for B-VO2 at 300 K (high temperature) and 175 K (low temperature) Figure 2d: V2p core level hard X-ray photoemission spectra for metallic Rutile-VO2 at 365 K and insulating monoclinic-VO2 at 300 K Figure 3a: Optical conductivities for B-phase VO2 at selected temperatures Figure 3c: X-ray absorption spectra of the VO2 B-phase measured at 175 K with two linearly polarized light Figure 3d: X-ray absorption spectra of the VO2 B-phase measured at 300 K with two linearly polarized light Figure 1 of the SI: Valence band photoemission spectra of R/M1/HT-B/LT-B VO2 at 365/300/300/175K of the paper are collected in the respectively named spreadsheets. Theoretical data Theoretical data can be found in the archives named after the phases investigated, the B-phase in its low (B-LT) and high (B-HT) temperature structure, the rutile (R) structure, and the monoclinic (M1) phase. Each archive contains a t2g-derived Wannier Hamiltonian and dynamical mean-field theory (DMFT) in- and output for the inverse temperatures beta=20, 27, 40.The Parameters.in are w2dynamics configuration files, the hdf5 files the w2dynamics output, and the aw*.dat files are the orbitally-summed spectral function from MaxEnt analytical continuation.These spectral functions are plotted in Figure 4 of the main manuscript and Figures S4 and S7 in the Supporting Information.Raw data can be extracted from the hdf5 either manually or by using the hgrep tool of w2dynamics. Further, the file classification.dat contains the occupation of the a1g-derived Wannier orbital of dimerized vanadiums across all phases with dimers as well as the associated inter-site double occupation. With these two quantities the non-local singlet correlator of the dimerized vanadium atoms plotted in Fig. 5 can be reconstructed.Finally, we include the Wien2k structure files VO2_LT.struct and VO2_HT.struct used in the DFT calculations. These use the structural data from Oka et al, J. Solid State Chem. 105, 271 (1993) obtained at 50K (LT phase) and 300K (HT phase).