SLATER-KOSTER INTERPOLATION OF ENERGY-BANDS OF COMPLEX CRYSTAL-STRUCTURES - TETRAGONAL ZIRCONIA

In this paper we present the results of our Slater-Koster or tight-bin ding interpolation of the single-particle energy eigenvalues of a comp lex crystal. The parameters occurring in the model Hamiltonian are det ermined by fitting the eigenvalues to ab initio values. The error in t hese fits can be reduced to the same value (less than 1 mRy per point) , as is usual for simple materials with a highly symmetric structure. We also studied the variation of the parameters in the model Hamiltoni an as a function of lattice geometry. Although one expects that these parameters are simple functions of the bond length, our results did no t reveal such a simple behavior. Hence, we conclude that Slater-Koster interpolation schemes are very useful tools for calculating electroni c properties for a given geometry, but that their use in calculating f orces on atoms is suspect.