Structural, electronic, and magnetic properties of layered cobalt pnictide oxides (Co2As2)(Sr4Sc2O6) and (Co2P2)(Sr4Sc2O6) from first principles

Using the ab initio FLAPW-GGA method, we have examined the structural, electronic, and magnetic properties of the newly synthesized layered tetragonal (space group P4/nmm) cobalt arsenide oxide (Co2As2)(Sr4Sc2O6) and the hypothetical (Co2P2)(Sr4Sc2O6) phase as Fe-free analogs of recently discovered isostructural superconducting materials (Fe2Pn2)(Sr4M2O6), where M are 3d metals such as Sc, Ti, and V, and Pn are pnictogens (P or As). For these Co-containing pnictide oxides, the optimized structural data, electronic bands, total and partial densities of states, Fermi surface topology, chemical bonding, and magnetic parameters have been obtained and analyzed in comparison with available experiments and with their Fe-based (Fe2As2)(Sr4Sc2O6) and (Fe2P2)(Sr4Sc2O6) analogs.

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