Tight-Binding Using the Recursion Method.

摘要

The recursion method is reviewed and a new terminator for the continued fraction representation of the Green function is presented. A comparison with other known terminators is made by reconstructing known functions. Test calculations of the density of states in bcc-Fe is done using the first principles canonical tight-binding description of O.K. Andersen for the construction of the Hamiltonian in a cluster of 400 atoms. The calculation required a small amount of CPU-time and it was performed on a personal computer. Compared with more exact k-space methods, the result reveals that the essential features of the DOS are very well reproduced, even the saturation magnetization. (author). 17 refs, 7 figs. (Atomindex citation 19:052603)