Table 6: Estimated atomic magnetic moments and energy gap of
Ca2SnFeO6 and
Ba2SnFeO6 layered alloys.
3.4 Electron Density topology :
DFT calculations for the charge density (CD) has been predominantly used
to patroy the charge distraction as it acts as the indicator for the
chemical bonding. However in addition it includes the effect of
nonbonding states and gives the overall charge density. Chemical bonding
associated with these layered RE2SnFeO6
(RE=Ca,Ba) alloys have been configured by charge density plots along
(110) planes as displayed in Fig 6 . Here, the description about
these plots conveys that the electrons by these perovskite materials are
shared between Oxygen-Iron atoms hence displays a covalent character and
ionic nature is seen between Barium-Oxygen atoms. The non-spherical
shape of transition atom in the density plot pictures that dstates are partially filled. Therefore, CD plots signifies the polar
chemical bonding is preserved within these crystal lattices.