On the Metallic Conductivity of the Delafossites PdCoO 2 and PtCoO 2

Volker Eyert (1) , Raymond Fresard (2) , Antoine Maignan (2)

1 Institut für Physik [Augsburg]
2 CRISMAT - Laboratoire de cristallographie et sciences des matériaux

The origin of the quasi two-dimensional behavior of PdCoO2 and PtCoO2 is investigated by means of electronic structure calculations. They are performed using density functional theory in the generalized gradient approximation as well as the new full-potential augmented spherical wave method. We show that the electric conductivity is carried almost exclusively by the in-plane Pd (Pt) d orbitals. In contrast, the insulating CoO2 sandwich layers of octahedrally coordinated Co atoms may be regarded as charge carrier reservoirs. This leads to a weak electronic coupling of the Pd (Pt) layers. The obtained nearly cylindrical Fermi surface causes the strong anisotropy of the electric conductivity.

Domains: Chemical Sciences; Chemical Sciences; Material chemistry

Volker Eyert, Raymond Fresard, Antoine Maignan. On the Metallic Conductivity of the Delafossites PdCoO 2 and PtCoO 2. Chemistry of Materials, 2008, 20 (6), pp.2370-2373. ⟨10.1021/cm703404e⟩. ⟨hal-02264248⟩