Study of the electronic structure of aluminum compounds with 3d-transition metals

This work, based on a model Hamiltonian, calculates the energy spectrum, the density of states, the valence electron population numbers of different atomic orbitals, and the electron specific heat capacity. In addition, the kinetic stability of the FeAl, NiAl, and CoAl compounds with CsCl type structure is confirmed. It is shown that using the interpolation method for calculating the electron structure makes it possible to compute, relatively accurately in comparison with experimental data and calculations from first principles, the integrated characteristics of the electron structure and to predict the electrophysical properties of aluminides.