Structural and Electronic Properties and Chemical Bonding in Layered 1111-Oxyarsenides LaRhAsO and LaIrAsO: AB Initio Simulation

Abstract

Structural and electronic properties, Fermi surface topology, and chemical bonding features in layered 1111-oxyarsenides LaRhAsO and LaIrAsO are studied and compared using ab initio simulations. The nonmagnetic metal LaIrAsO is found to be weakly sensitive to both electronic and hole doping. However, the Rh-containing phase is predicted to exhibit weak band magnetism and can turn into a nonmagnetic state by hole doping. Therefore, the LaRhAsO oxyarsenide can be considered as a possible “electronic” analogue of the LaFeAsO compound, the basic phase of layered FeAs superconductors.