By using the method of orthogonalised plane waves, the band structures were calculated for the diborides of Be, Mg and Al. The calculations were carried out at all symmetry points and in all symmetry directions of the Brillouin zone, with inclusion of the 110 plane waves. An interpolation procedure was used to construct Brast histograms of the density of states. The main feature of the band structure was the absence of an energy break between the occupied and free states. The diborides were found to be metal-like.

Band Structure and Density of States of Light Metal Borides. I.I.Tupitsyn: Fizika Tverdogo Tela, 1976, 18[10], 2893-6

Figure 17

Fermi Surface for MgB2 in the Fourth Band