On the Metallic Conductivity of the Delafossites PdCoO2 and PtCoO2
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- 作者：Volker Eyert ; Raymond Fré ; sard ; Antoine Maignan
- 刊名：Chemistry of Materials
- 出版年：2008
- 出版时间：March 25, 2008
- 年：2008
- 卷：20
- 期：6
- 页码：2370 - 2373
- 全文大小：874K
- 年卷期：v.20,no.6(March 25, 2008)
- ISSN：1520-5002
文摘
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.