Local structure of thermoelectric Ca3Co4O9

Document Type

Article

Publication Date

1-5-2009

Abstract

We have combined temperature-dependent local structural measurements with first-principles density-functional calculations to develop a three-dimensional local structure model of the misfit system [Ca2CoO3] [CoO2]1.61 (referred to as Ca3Co 4O9) which has a rocksalt structure stacked incommensurately on a hexagonal CoO2 lattice. The local structural measurements reveal a low coordination of Co(2)-O bonds in the rocksalt layer with large static structural disorder. The temperature dependence of the Co(1)-Co(1) bond correlations in the CoO2 layer is found to be normal above ∼75 K and has very small static disorder. An anomalous enhancement in the Co(1)-Co(1) correlations occurs at the onset of long-range magnetic order. Density-functional computations suggest that the reduction in the coordination of Co(2) is due to the formation of chains of Co (2) Ox in the a-b plane linked to the Ca-O layers by c -axis Co(2)-O bonds. The reduced dimensionality introduced by the chainlike structure in the rocksalt layer and high atomic order in the CoO2 layer may enable low thermal conductivity and high electrical conductivity in the respective layers. © 2009 The American Physical Society.

Identifier

60349083706 (Scopus)

Publication Title

Physical Review B Condensed Matter and Materials Physics

External Full Text Location

https://doi.org/10.1103/PhysRevB.79.024109

e-ISSN

1550235X

ISSN

10980121

Issue

2

Volume

79

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