Fully relaxed full-potential electronic structure calculations were performed for MgB2, BeB2, NaB2 and AlB2, using density-functional methods. The results, described in terms of density of states, band structure and DOS and charge density around the Fermi energy EF, clearly showed the importance of the B p-band in superconductivity. In particular, it was shown that, around EF, the charge density in MgB2, BeB2 and NaB2 was planar and was associated with the B plane.

Role of Boron p-Electrons and Holes in Superconducting MgB2 and Other Diborides - a Fully Relaxed Full-Potential Electronic Structure Study. P.P.Singh: Physical Review Letters, 2001, 87[8], 087004 (3pp)