I would like to calculate number eg electrons of transition metal in perovskite oxides for example LaFe0.4Ni0.6O3.
can any one help me?
I am not sure if I get your question.
In simple terms with localised electrons, the case is quite simple. Three oxides O(2-) balance two metal ions in the oxidation state +III. One is Lanthanum, the other one either Fe or Ni. For all the three metals this oxidation state is ok (stable).
The interesting point is, that while La3+ (d0) is diamagnetic (S = 0), Fe3+ (d5) in a high-spin octahedral surrounding of oxides is S = 5/2 (three of the five electrons reside in the t2g and two in the eg orbital) and for Ni3+ (d7) is S = 3/2 (five electrons reside in the t2g and two in the eg orbital) in the same surrounding. Thus, the magnetism will be interesting.
Unfortunately, this simple view will probably not help!
In less simple terms you have to take into account that this is a solid structure and not molecular obitals are governing the electron distribution and valence and conducting bands. Band structures can be calculated by DFT methods e.g. using CASTEP or related platforms.
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