Abstract
Using ab initio calculations, we have probed the effect of all 4d transition metals as potential alloying elements for RuO 2 (space group P4 2 /mnm, prototype rutile) on the phase stability and Seebeck coefficient. Nb additions were identified to increase both the phase stability and the Seebeck coefficient. Based on this design proposal, the ternary compound was synthesized by combinatorial reactive sputtering. X-ray diffraction data suggest that Nb is incorporated in the rutile structure with the solubility limit in the range 3—4 atom %. Nanorod formation is observed at Nb contents ≥2.9 atom %. Rutile coordination is present in all specimen, while with increasing Nb content Nb 2 O 5 coordination appears. This may be understood based on our ab initio molecular dynamics simulations. Surface coarsening on the atomic scale occurs due to O cross-linking of two neighboring NbO 6 octahedra. Hence, it is reasonable to assume that NbO 6 octahedra contribute toward the experimentally observed formation of nanorods.
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