Abstract
Results of numerical calculations of the band structure of body-centered cubic and face-centered cubic iron are reported; the calculations have been carried out according to the augmented plane wave (APW) method of Slater. A total of 55 points in the of the Brillouin zone has been examined in the bcc case; this provides sufficient information for construction of a density-of-states curve which is presented. For the fcc structure, calculations have been performed at 17 points of high symmetry; no density-of-states curve is calculated.
The potential used is that of Manning and consists of the argon core plus 7 valence electrons. The lattice constants are taken as cm for the fcc lattice and cm for the bcc lattice. Fortunately, the latter constant is one of the three used by Stern in a modified tight-binding calculation of the cohesive energy and band structure of iron. Rather good agreement is found between the present calculation and Stern's.
The APW method seems a promising one inasmuch as the convergence in terms of number of plane waves is reached in about 40 plane waves (this for a point in the Brillouin zone having symmetry). Moreover, the method is one which is quite adaptable to a digital computer and has been programmed for the Whirlwind computer (by Saffren) and for the IBM 704 and 709 computers.
- Received 27 November 1961
DOI:https://doi.org/10.1103/PhysRev.126.517
©1962 American Physical Society