Structural, electronic properties and intra-atomic bonding in new ThCr2Si2-like arsenides SrRu2As2, BaRu2As2, SrRh2As2 and BaRh2As2 from first principles calculations

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.