THE METALLIC NATURE OF BORON LAYERS IN MAGNESIUM DIBORIDE

Abstract

We performed ab initio, local density functional calculations for the electronic structure of MgB 2. The Fermi level of MgB 2 cuts through relatively narrow electron bands which have a dominant contribution from B (2p) states. The above metallic behavior of boron layers can also be seen from the calculated partial density of states. The metallic nature, strong covalent bonds, and the light atomic mass in the boron layers could lead to a strong electron-phonon (e–ph) interaction. The strong e–ph interaction is particularly important for the high energy phonons that are associated with boron layers in MgB 2.