Figure 4

Total density of states (tDOS) and orbital-resolved partial density of states (PDOS) for (a) HfO2(111), (b) Ni(111)/HfO2(111), (c) Ni(111)/Gr/HfO2(111), (d) Ni(111)/Cvac-Gr/HfO2(111), (e) Ni(111)/Gr/Ovac-HfO2(111) interfaces. In the PDOS, the symbols are defined as follows: O and Hf in bulk region (Obulk, Hfbulk), interface O and Hf (Ointer, Hfinter). The solid, dash, dot and dash lines denote Fermi energy of interface, VBM and CBM of HfO2, respectively.