Pm. Keane et Jk. Burdett, ELECTRON COUNT CONTROL OF THE STRUCTURES OF THE 214 SUPERCONDUCTORS LA(2-X)M(X)CUO(4) (M=SR, BA), Physica. C, Superconductivity, 243(1-2), 1995, pp. 53-59
A detailed series of band-structure calculations using the tight-bindi
ng method have been performed on the LTO, LTT, and HTT phases of the S
r and Ba substituted La2CuO4 systems. The effects of the subtle geomet
ric changes that occur upon doping on the electronic band structure ha
ve been investigated. It is shown that the variable electronic occupat
ion of the highest occupied can be used to understand the complex stru
ctural behaviors in these systems.