Slater-Koster interpolation of energy bands of complex crystal structures: Tetragonal zirconia
- Department of Physics, Oregon State University, Corvallis, Oregon 97331 (United States)
In this paper we present the results of our Slater-Koster or tight-binding interpolation of the single-particle energy eigenvalues of a complex crystal. The parameters occurring in the model Hamiltonian are determined by fitting the eigenvalues to [ital ab] [ital initio] values. The error in these 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 Hamiltonian as a function of lattice geometry. Although one expects that these parameters are simple functions of the bond length, our results did not reveal such a simple behavior. Hence, we conclude that Slater-Koster interpolation schemes are very useful tools for calculating electronic properties for a given geometry, but that their use in calculating forces on atoms is suspect.
- DOE Contract Number:
- FG06-88ER45352
- OSTI ID:
- 6581374
- Journal Information:
- Physical Review, B: Condensed Matter; (United States), Journal Name: Physical Review, B: Condensed Matter; (United States) Vol. 47:24; ISSN 0163-1829; ISSN PRBMDO
- Country of Publication:
- United States
- Language:
- English
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