Figure 2
From: Formation of ferromagnetic Co–H–Co complex and spin-polarized conduction band in Co-doped ZnO
(a) The electron density distribution of the sample without injected hydrogen (H0) in the (110) plane. This was constructed using the maximum entropy method (MEM). The electron density of Hpla3 (with hydrogen injection) differs slightly. The contours are from 0.3 e/Å3 to 3.0 e/Å3, in steps of 0.1 e/Å3. (b) The electron density distribution image obtained by subtracting the electron density distribution of H0 from that of Hpla3. The lattice constants of the unit cell of wurtzite ZnCoO are a = 3.25 Å and c = 5.20 Å. The isosurface is at ±0.02 e/Å3, where the yellow area corresponds to increased electron density following hydrogen injection, and the blue area indicates a decrease in the electron density following hydrogen injection. (c) The theoretical electron density distribution of the Co–H–Co complex in the (−103) plane, in which a Co dimer and a H atom are theoretically predicted to exist. (d–g) The electron density maps of H0, Hpla1, Hpla2, and Hpla3 in the (−103) plane were obtained by subtracting the electron density map of H0. Thus, the H0 density map is empty.
