Figure 3
From: First-principles investigation on the segregation of Pd at LaFe1-xPd x O3-y surfaces
Calculated projected density of states (PDOS) of two Pd atoms. Panels (a1) to (c1) are the PDOSs for Pd-1 located at the top-left site of Figure 2 group II (a) to (c). Panels (a2) to (c2) represent the PDOSs of Pd-2, which is located at the third FeO2 layer (a2), at the subsurface (b2), or the first FeO2 layer (c2). Positive (negative) values refer to spin-up (spin-down) states. The line through the zero point on the horizontal axis represents the Fermi level. (d) is the top view of the calculated isosurface of the partial charge density of the PdO2-terminated surface containing VO in the spin-up state in an energy window of (-0.1, 0.1) eV. The yellow-curved isosurfaces stand for the charge density of 0.6 a.u.-3.