Electronic structure of barium hexaboride

摘要

The electronic structure and the Fermi surface BaB_6 are studied as a function of doping in a conventional bandstructure approach based on the local density approximation to density functional theory (LDA). In particular it is shown that magnetic breakthrough can occur between the two sheets of the Fermi surface disconnected by electron-hole mixing and the spin-orbit interaction. It is further suggested that angle-resolved photoemission will see a single ellipse in the (100) plane for certain doping values, due to the finite energy/momentum resolution of the method. Transport properties, computed within Bloch-Boltzmann theory, are also presented. The bare plasma energy is found to be ≈ 0.6 eV in the stoichiometric compound.