Extended Data Fig. 8: DFT calculations of the oxygen K-edge in VO2.
From: Ultrafast X-ray imaging of the light-induced phase transition in VO2
XAS lines obtained from calculations with LDA, PBE, and PBE + U are compared. The spectra were visually aligned. The simulated lines were convoluted with a Gaussian of 0.3 eV (FWHM) and a Lorentzian that linearly increases in width from 0.0 to 5.0 eV between 520 eV and 560 eV to simulate the instrument and lifetime broadening and facilitate comparison to literature spectra.
