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

Shein, I. R; Kozhevnikov, V. L.; Ivanovskii, A. L.

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

Authors

Shein, I. R

Kozhevnikov, V. L.

Ivanovskii, A. L.

Description

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