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Abstract:
We present results of ab initio band structure calculations on some
ABO(2) delafossite oxides that have both the A and B sites occupied by
transition metals. This class of materials includes insulators as well
as some of the most conducting oxides. The calculations have been
performed in order to understand the nature of the metallic and
insulating states and the extensive metal-metal bonding displayed by
these materials. The effect of polytypism on the electronic structure is
examined. Among the interesting aspects of the electronic structure of
these materials are the contributions from both A and B atoms to states
near the Fermi energy and the highly disperse nature of bands derived
from the d(z2) orbitals of the A atom. This last feature is expected to
be important for stabilizing metallic ground states.
