Abstract
AbstractThe energy band structures of yttrium carbide, yttrium and strontium dicarbides are studied by the LMTO‐method. The cohesive energies and the total and partial pressures are calculated. The local electronic structure of yttrium dicarbide is studied by the Xα discrete variational method; the cluster Y6C2 which includes the group C and all the nearest neighbours of this group is used in this study. The results of this calculations are used to analyse the chemical bonding and some properties of the compounds. It is shown that the main contribution to the chemical bonding between C group and yttrium atoms is provided by the orbital of the eg‐local symmetry which belongs to the zone of metallic state. In the SrC2 this orbital is empty which explains the instability of its crystal lattice.
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