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

I. R. Shein; A. L. Ivanovskii

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arXiv · 0905.2255

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

I. R. Shein·A. L. Ivanovskii

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Abstract

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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I. R. Shein, A. L. Ivanovskii. 2009-05-18. Trends in structural and electronic properties for layered SrRu2As2, BaRu2As2, SrRh2As2 and BaRh2As2 from ab initio calculations. https://arxiv.org/abs/0905.2255

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