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.