Qualitative LCAO Band Structures

TABLE 5.1. Interatomic Matrix Elements for the Transition Metal Perovskite Oxides 

Atomic Orbitals Involved Integral Two-Center Approx. 

TABLE 5.2. Transition Metal dand Oxygen p Basis Functions for Perovskite 

Taking the B atom as the origin of a Cartesian coordinate system, along any axis there is a dimer unit consisting of a B atom and an O atom at each lattice point. Consequently, each dimer unit has a bonding and antibonding tt level, given from Table 4.2, as  

Bloch sums of atomic orbitals are constructed for each of the atoms in the basis. For example, at F (k = ky = = 0), A = 2tt/0 = oo. Hence, in perovskite, the 

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