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Abstract:
Ab initio band structure calculations on some compounds with either
hexagonal or triangular nets in their crystal structures are presented.
The view taken is that electronic instabilities as manifested in certain
visualisations of the electronic structures can be indicative of the
presence of interesting ground states including superconductivity. The
Fermi surfaces of known hexagonal superconductors such as TaS2,
Li0.5NbO2 and the new superconductor, Li-doped beta-ZrNCl have been
examined for such patterns of instabilities. Similar patterns in the
Fermi surfaces of other compounds with related structural motifs but of
different compositions and/or electron counts have then been sought.
Amongst the compounds so analysed are the metallic delafossite PdCoO2,
and SrPdP with the ZrBeSi structure.