Abstract
The assumption of a muffin-tin zero equal to the -state energy, taken from Anderson's muffin-tin-orbital theory, is used in transition-metal pseudopotential theory to derive a simple form for the hybridization matrix element in terms of a parameter , given for all 27 transition elements. Using this form, matrix elements between states on neighboring atoms are found to be given by with , , and . Thus for any structure and nearest-neighbor distance , we need in addition only (fitted to -band energies calculated earlier) to provide all parameters needed for an elementary band calculation for any transition metal. Results are displayed for all. By replacing the free-electron band in this description by an band and equating appropriate band energies, we identify expressions for matrix elements coupling states to and states. The universal form is obtained but the coefficients obtained are sensitive to the matching procedure. Empirical values , , and accord well with the bands given by Mattheiss for five cubic perovskites.
- Received 2 November 1979
DOI:https://doi.org/10.1103/PhysRevB.21.3214
©1980 American Physical Society