Structural, electronic properties and the features of chemical bonding in layered 1111-oxyarsenides LaRhAsO and LaIrAsO: ab initio modeling

TL;DR

This study uses ab initio modeling to compare the structural, electronic, and bonding properties of layered 1111-oxyarsenides LaRhAsO and LaIrAsO, revealing their magnetic tendencies and potential as analogues to FeAs superconductors.

Contribution

It provides the first ab initio comparison of LaRhAsO and LaIrAsO, highlighting their electronic behaviors and magnetic properties relevant to superconductivity.

Findings

LaIrAsO is a non-magnetic metal with weak doping sensitivity.

LaRhAsO exhibits weak band magnetism and potential magnetic instability.

LaRhAsO may serve as an electron analogue to LaFeAsO, a parent for Fe-based superconductors.

Abstract

The comparative study of structural, electronic properties, topology of the Fermi surface, and the features of chemical bonding in layered 1111-oxyarsenides LaRhAsO and LaIrAsO has been performed based on the results of ab initio modeling of their electronic structure. It was established that only weak sensitivity with respect both to electron and hole doping is expected for LaIrAsO being non-magnetic metal, however, the Rh-containing compound should be characterized with weak band magnetism, and the hole doping is expected to be able to move its ground state away from the boundary of magnetic instability. The mentioned feature allows to consider LaRhAsO oxyarsenide as a possible "electron analogue" of LaFeAsO compound being the initial phase for the layered FeAs-superconductors.