ON STRUCTURE OF TRANSITION METALS .2. COMPUTED DENSITIES OF STATES

One of the band-structure calculations proposed by Deegan in a previous paper to explain the observed crystalline structures of the transition metals has now been completed. The results provide a quantitatively satisfactory explanation for the occurrence of the body-centred cubic phase near the centre of the three transition series. However, the calculation fails to favour the close-packed structure near the noble metal end of the series, suggesting that the effective hard-core repulsion between nearly closed d shells is not contained in the total band-structure energy, at least when the self-consistent dependence of the potential on structure is neglected.