Figure 5
From: Understanding the effects of Cr doping in rutile TiO2 by DFT calculations and X-ray spectroscopy
(a) ELF cross section along the (110) plane with a combined 2CrTi0 + VO0 defect. Dotted circles and lines represent the Cr atoms and dangling bonds, respectively. (b) ELF isosurfaces for an ELF value of 0.11 (yellow/light) and 0.21 (blue/dark) around the nearest Cr, Ti and O atoms from the VO defect. (c) Spin polarized (s+, s−) total DOS and pDOS corresponding to O(2p), Ti(3d) and Cr(3d) states for the combined 2CrTi0 + VO0 defect.
