Perovskites band structure

Perovskites, 27 358 band structure, 38 131-132 crystal structure, 38 123-125 Perovskite-type oxides see also specific lanthanum-based catalysts actinide storage in radioactive waste, 36 315-316... 

Kato H, Kobayashi H, Kudo A (2002) Role of Ag" in the band structures and photocatalytic properties of AgMOs (M = Nb and Ta) with the perovskite structure. J Phys Chem B 106 12441-12447... 

Having available a calculated band structure for a cubic perovskite, which can be achieved, for instance, by means of a periodic DFT calculation, the interactions introduced above can be easily factorised the value of the ionicity parameter Aa can be derived from the eigenvalue spectrum at T the /c-dependence of the band structure along F-X is a function only of 0 1 Aa and used to calculate 0... 

We analyse how the electronic properties of perovskite-structured materials change as a function of the mixing parameter a by making use of the model TB Hamiltonian, as detailed earlier. In particular, we examine the calculated band-structure of the materials along the T-X direction of reciprocal space, from which we can evaluate the effective parameters Aa and p. 

As most perovskite studies have focussed on d-electron-containing oxides, these will mainly feature here. The band structures of these compounds can be calculated... 

---