Fig. 4. DFT calculations.
a, b Atomic model for a Pt adlayer on the PZT substrate with upward and downward ferroelectric polarizations out of the surface. c, d Calculated spin Hall conductivity σxy of 1 Pt/PZT and 2 Pt/PZT. e, f Distributions of the Berry curvature in the two-dimensional Brillouin zone. Red and blue represent positive and negative contributions of Berry curvature, respectively. g, h Calculated layer projected density of states of Ti and O atoms in the PZT substrate. The vertical dashed line at E = 0 represents the position of the Fermi level. The numbers indicate the corresponding layers of Ti and O atoms counting from the interface. Pink and gray denote O-2p and Ti-3d contributions, respectively.