Structural, magnetic and electronic properties of quaternary oxybismuthides LaOMBi (where M = Sc, Ti ... Ni, Cu) - possible parent phases for new superconducting materials

Abstract

The extensive ab initio total energy calculations using the VASP-PAW method with the generalized gradient approximation (GGA) for the exchange-correlation potential are applied to systematic investigation of structural, electronic and magnetic properties in quaternary oxybismuthides LaOMBi (where M = Sc, Ti...Ni, Cu). The energy spectrum features similar to lanthanum-iron oxyarsenide LaOFeAs and non-magnetic ground state are indicative of superconductivity possible in lanthanum-nickel oxybismuthide LaONiBi.

10 pages,3 figures

References in corpus (3)

• Superconductivity at 41 K and its competition with spin-density-wave instability in layered CeO${}_{1-x}$F${}_x$FeAs
• Superconductivity at 52 K in iron-based F-doped layered quaternary compound Pr[O1-xFx]FeAs
• Proximity of antiferromagnetism and superconductivity in LaO${}_{1-x}$F${}_x$FeAs: effective Hamiltonian from ab initio studies