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

TL;DR

This study uses ab initio calculations to explore the structural, electronic, and magnetic properties of LaOMBi compounds, identifying LaONiBi as a potential parent phase for new superconductors.

Contribution

It systematically investigates a series of oxybismuthides, revealing their potential for superconductivity based on their electronic and magnetic properties.

Findings

LaONiBi shows features indicative of superconductivity.

LaOMBi compounds have similar spectra to known superconductors.

Non-magnetic ground state suggests superconducting potential.

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.