Abstract
The electronic structures of ScB2, TiB2, VB2, CrB2 and MnB2 have been examined by theoretical investigations. The band structures and accompanying density-of-states plots are presented. The calculated Fermi Levels are, −5.6 eV (ScB2), −5.7 eV (TiB2), −6.3 eV (VB2), −7.1 eV (CrB2), and −7.8 eV (MnB2). The valence bands at the Fermi Edge are localised about the metal 3d orbitals. The charge distributions of the diborides are obtained from the density-of-states plots and show that the metals possess the following positive charges: Sc (+2.28), Ti (+1.99), V (+1.85), Cr (+1.52), and Mn (+1.08). The bonding within the diborides is explained with the help of solid-state calculations at a Special Point and quasi-molecular cluster calculations.
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