A SUPERCELL CALCULATION OF ELECTRONIC STRUCTURE IN SUPERCONDUCTOR Ba1-xKxBiO3 (x=0.25, 0.5 and 0.75)
用线性丸盒轨道原子球近似超元胞法计算(Ba1-xKx)BiO3立方超导相(x=0.25,0.5,0.75)的电子结构

Electronic structure for ordered Ba1-xKx)BiO3 alloys has been calculated with a supercell LMTO method. The results indicate that the band parameters obtained from this approach are more accurate than that from rigid-band approximation. The composition dependence of the band parameters at Fermi surface is given. The hybrid feature of the valence orbitals between the inequivalent oxygen and metal atoms is discussed.