Eur. Phys. J. B 17, 645-649 (2000)
https://doi.org/10.1007/s100510070103

Electronic structure of barium hexaboride

¹ Istituto Nazionale di Fisica della MateriaDipartimento di Scienze Fisiche, Università degli Studi di Cagliari, 09124 Cagliari, Italy
² Laboratorium für Festkörperphysik, ETH-Hönggerberg, 8093 Zürich, Switzerland
³ Physik-Institut, Universität Zürich, Winterthurerstrasse 190, 8057 Zürich, Switzerland

Received: 23 May 2000
Published online: 15 October 2000

Abstract

The electronic structure and the Fermi surface BaB₆ 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.