Figure 4: The electronic structure of c-ZrO2 and l-ZrO2.
From: Atomic and electronic structures of an extremely fragile liquid
(a) DOS and its projections onto atomic orbitals for the higher valence bands and conduction band, together with the Wannier function spreads (occupied states). (b) The partial pair correlation functions, gij(r), of WF centres, Zr–Cw (black), O–Cw (red) and Cw–Cw (blue). (c) A visualization of the HOMO state (KS orbital) in l-ZrO2. (d) Two WFs corresponding to HOMO and HOMO-1 of l-ZrO2. Zr and O atoms are shown in cyan and red colour, respectively. Yellow and blue isosurfaces denote different signs of the wavefunction nodes.
