  We present the results of fully-relaxed, full-potential electronic structure
calculations for the new superconductor MgB2, and BeB2, NaB2, and AlB2, using
density-functional-based methods. Our results described in terms of (i) density
of states (DOS), (ii) band-structure, and (iii) the DOS and the charge density
around the Fermi energy EF, clearly show the importance of B p-band for
superconductivity. In particular, we show that around EF, the charge density in
MgB2, BeB2 and NaB2 is planar and is associated with the B plane. For BeB2 and
NaB2, our results indicate qualitative similarities but significant
quantitative differences in their electronic structure due to different lattice
constants a and c.
