Ab initio study of the electronic structure of some B2 intermetallic compounds

The electronic structure of the inter-metallic compounds LaMg, YCu, YMg, and YRh which crystallize in the CsCl-type structure (B2) are studied by means of the self-consistent tight binding-linear muffin tin orbital method. The total energies are computed as a function of volume and fitted to the Birch equation of state. The ground state properties of these compounds such as the equilibrium lattice parameter; the bulk modulus and the cohesive properties are calculated and compared with the available experimental results. We find a good agreement between the theory and experiment. The partial number of electrons at different sites and the total density of states (DOS) are calculated as a function of volume. We observed a continuous transfer of electrons from site 'B' to site 'A' as a function of volume. In addition, the electronic structure and the DOS histogram of these compounds are computed and plotted. They are compared with the available literature. (C) 2003 Elsevier B.V. All rights reserved.