Fig. 4
a DFT-calculated electron transfer and comparison of atomic structure with experimental electron density map for the orbital engineering of novel electronic systems (Reprinted with permission from ref. 76, Copyright American Physical Society 2015), b an illustration of the optical gating of a topological insulator via UV and red-light exposure (Adapted with permission from ref. 78), and c an illustration of the performance of a simple DFT-based computational proxy for screening materials based on the gravimetric entropy change upon isothermal application of a magnetic field (Adapted with permission from ref. 80, Copyright American Chemical Society 2017)
