Trends in structural and electronic properties for layered SrRu2As2, BaRu2As2, SrRh2As2 and BaRh2As2 from ab initio calculations

Details Trends in structural and electronic properties for layered SrRu2As2, BaRu2As2, SrRh2As2 and BaRh2As2 from ab initio calculations Trends in structural and electronic properties for layered SrRu2As2, BaRu2As2, SrRh2As2 and BaRh2As2 from ab initio calculations

2009-05-14

arxiv.org/abs/0905.2255v2

Physics

Condensed Matter

Superconductivity

17 pages, 5 figures

Scientific paper

Based on first-principle FLAPW-GGA calculations, we have investigated the systematic trends in structural and electronic properties of a newly discovered group of ThCr2Si2-like arsenides: SrRu2As2, BaRu2As2, SrRh2As2 and BaRh2As2. Our results show that the replacement of an alkaline earth metal (Sr - Ba) and 4d metal (Ru - Rh) leads to various types of anisotropic deformations of the crystal structure caused by strong anisotropy of inter-atomic bonds. The band structure, density of states and Fermi surfaces have been evaluated and discussed. Appreciable changes in the near-Fermi bands and the Fermi surface topology found as going from (Sr,Ba)Ru2As2 to (Sr,Ba)Rh2As2 reflect the growth of the 3D-like type of dispersion for these systems, which is accompanied by an increase in the near-Fermi density of states. The inter-atomic bonding in (Sr,Ba)(Ru,Rh)2As2 phases adopts a complex anisotropic character, where the bonding in [(Ru,Rh)2As2] blocks is of a mixed metallic-ionic-covalent type whereas between adjacent [(Ru,Rh)2As2] blocks and (Sr,Ba) atomic sheets, ionic interactions emerge; thus these systems may be classified as ionic metals.

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