Electronic Structure of FeAl Ordered Alloy

Abstract

The non-relativistic augmented plane wave method has been used to determine the electronic energy bands, density of states, and Fermi surface of FeAl ordered alloy having the CsCl-type structure. The results agree quite well with experimental results on electronic specific heat, Knight shift, thermoelectric power, and Hall effect. The Fermi surface is found to be considerably different from those of β′NiAl and β′CuZn, owing to the relative position of the d band. The valley and peak right above the Fermi level on the density-of-states curve is found to originate from the hybridization between the p band and the d band. The alloy phase stability is discussed considering this fact.