Electronic structure of TiFe

In the last few years a number of self-consistent band calculations appeared in the literature. Many of them were dealing with pure elements' and several others with compounds. In the area of transition-metal compounds the calculations which have been reported until recently were for materials in which the one component is a transition metal and the other C, N, and O. We now present a selfconsistent calculation by the augmented-plane-wave (APW) method on a compound whose components, namely, Ti and Fe, are both transition metals. While this work was in progress, Yamashita and Asano3 published the results of a similar calculation on TiFe, performed by the Green's-function Korringa-Kohn-Rostoker (KKR) method. We have already reported on non-self-consistent calculations of TiFe, and have given a preliminary account' of the present results. In this work we have calculated the energy bands, Fermi surfaces, densities of states, x-ray spectra, the electron-phonon coupling constant, and the i.somer shift. The results are compared with the calculation of Yamashita and Asano, with the Fermisurface experiments of Kamm, ' and with electronicspecific-heat, isomer-shift, and x-ray measurements. The intermetallic compound TiFe is a material of considerable technological interest due to its properties of being brittle and hard. Despite the presence of Fe, it is not ferromagnetic. At 50-50 composition, TiFe has an ordered phase and the CsCl structure. '