Hi everyone, My research is about the AlFeO_3 compound...
My question is about the Al+3 ... I already understood why in the Electron Maps Densities don't appear the Al... Like we can see in the figure attached. As the PseudoPotetial of the Al are only implicit the 3s2 and 3p1 orbitals, and all three electrons are given to the Oxygen, don't appear nothing where supposed appear the Al core, because looking in the figure of the maps, we can't see any density around the Al... (the circle in the middle of the figure have density very low..).. So I guess we can assume that the Al donated the three electron to Oxygen... But is shown in the Figure of the PDOS (Partial Density of States) the contribution of the Al 3s2 and 3p1... So.. my doubt is about that... I don't know if is a silly question, but... How can appear the contribution of the Al 3s2 and 3p1 if the Al loses those electrons? (as shown in the electron maps) Someone can give me some direction? Thanks!! _______________________ Guilherme Maia Santos Doutorando (PhD student) Multifunctional Devices Development Lab - MDDL Departamento de Física - DF (Departament of physics) Universidade Estadual de Maringá - UEM (State University of Maringá) University of Texas at San Antonio - UTSA
